lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: VMGGIKVXYOZFJO-ZDUSSCGKSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human IGROV1 cells assessed as reduction in [14C]glycine incorporation into [14C]formyl GAR incubated for 15 hrs in complete folate free RPMI medium in presence of 2 nM leucovorin
Measurement: IC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): Nc1nc2[nH]c(CCCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1
InChIKey: JBVKQLSCSCXKDY-AWEZNQCLSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human IGROV1 cells assessed as reduction in [14C]glycine incorporation into [14C]formyl GAR incubated for 15 hrs in complete folate free RPMI medium in presence of 2 nM leucovorin
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): O=C(NCc1ccncc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIKey: CAOTVXGYTWCKQE-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant SphK2 using NBD-sphingosine as substrate after 2 hrs by HPLC analysis
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 380.92, ALogP 4.89, HBA 2, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@](N)(CO)COC)cc1
InChIKey: YEYZALQTJCVXIJ-HXUWFJFHSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 using sphingosine as substrate and [32gammaP]ATP after 15 to 20 mins by Cerenkov counting analysis
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 321.51, ALogP 3.86, HBA 3, HBD 2, PSA 55.48, QED 0.54
Compound (SMILES): CCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1.[I-]
InChIKey: YZYREKFFEADPNT-HFSDZXIBSA-M
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant SphK2 expressed in baculovirus infected Sf9 cells using D-erythro-sphingosine as substrate and [32gammaP]ATP by scintillation counting
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 330.58, ALogP 6.32, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): CCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1.[I-]
InChIKey: KFHXSDQSKZULMX-VZUNXAKGSA-M
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant SphK2 expressed in baculovirus infected Sf9 cells using D-erythro-sphingosine as substrate and [32gammaP]ATP by scintillation counting
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 386.69, ALogP 7.88, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): CCCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1.[I-]
InChIKey: YUWGGPMTDPAPNO-AQHJXTDQSA-M
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant SphK2 expressed in baculovirus infected Sf9 cells using D-erythro-sphingosine as substrate and [32gammaP]ATP by scintillation counting
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 400.72, ALogP 8.27, HBA 0, HBD 0, PSA 0, QED 0.22
Compound (SMILES): CCCCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1.[I-]
InChIKey: DFGBEZDMWCLNQQ-LMCBUODESA-M
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant SphK2 expressed in baculovirus infected Sf9 cells using D-erythro-sphingosine as substrate and [32gammaP]ATP by scintillation counting
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.74, ALogP 8.66, HBA 0, HBD 0, PSA 0, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1.[I-]
InChIKey: WOXFCJJINJJGAQ-YXCNMEOSSA-M
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant SphK2 expressed in baculovirus infected Sf9 cells using D-erythro-sphingosine as substrate and [32gammaP]ATP by scintillation counting
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 442.8, ALogP 9.44, HBA 0, HBD 0, PSA 0, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1.[I-]
InChIKey: MJZOFMSMCSFQNQ-SLLDEWIRSA-M
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant SphK2 expressed in baculovirus infected Sf9 cells using D-erythro-sphingosine as substrate and [32gammaP]ATP by scintillation counting
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 470.85, ALogP 10.22, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): COc1ccc(N2CCN(CC[C@@H](OC(N)=O)c3ccccc3)CC2)cc1
InChIKey: MYJQZBNYMUUXQI-HXUWFJFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to alpha1 adrenoceptor
Measurement: Ki = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 369.47, ALogP 3.04, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): NC(=O)O[C@H](CCN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: RNJZQFLXHPPPGR-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 339.44, ALogP 3.04, HBA 4, HBD 1, PSA 58.8, QED 0.88
Compound (SMILES): NC(=O)O[C@@H](CCN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: RNJZQFLXHPPPGR-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 339.44, ALogP 3.04, HBA 4, HBD 1, PSA 58.8, QED 0.88
Compound (SMILES): NC(=O)OC(CCN1CCN(c2ccccc2Cl)CC1)c1ccccc1
InChIKey: WMEZJLVASNMERI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.88, ALogP 3.69, HBA 4, HBD 1, PSA 58.8, QED 0.84
Compound (SMILES): NC(=O)OC(CCN1CCN(c2ccccc2F)CC1)c1ccccc1
InChIKey: VGDWWWGOODRXEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 357.43, ALogP 3.17, HBA 4, HBD 1, PSA 58.8, QED 0.86
Compound (SMILES): Cc1ccccc1N1CCN(CCC(OC(N)=O)c2ccccc2)CC1
InChIKey: SAFRUOMVORAUIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 353.47, ALogP 3.34, HBA 4, HBD 1, PSA 58.8, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(CCC(OC(N)=O)c2ccccc2)CC1
InChIKey: UIBMFGZVKSYOGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 369.47, ALogP 3.04, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): COc1cccc(N2CCN(CCC(OC(N)=O)c3ccccc3)CC2)c1
InChIKey: HJAIACYBZSZYNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.47, ALogP 3.04, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): NC(=O)OC(CCN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1
InChIKey: BAVFRUKRIHEOSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 373.88, ALogP 3.69, HBA 4, HBD 1, PSA 58.8, QED 0.84
Compound (SMILES): NC(=O)OC(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
InChIKey: BPFQZUCWIXKIDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 407.44, ALogP 4.05, HBA 4, HBD 1, PSA 58.8, QED 0.78
Compound (SMILES): Cc1cccc(N2CCN(CCC(OC(N)=O)c3ccccc3)CC2)c1
InChIKey: HTIKKDYTZFOQEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 353.47, ALogP 3.34, HBA 4, HBD 1, PSA 58.8, QED 0.87
Compound (SMILES): NC(=O)OC(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIKey: JMJSUMRLPWXEQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 384.44, ALogP 2.94, HBA 6, HBD 1, PSA 101.94, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(CCC(OC(N)=O)c3ccccc3)CC2)cc1
InChIKey: MYJQZBNYMUUXQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 369.47, ALogP 3.04, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): NC(=O)OC(CCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: LAWPPIQNECCPAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 357.43, ALogP 3.17, HBA 4, HBD 1, PSA 58.8, QED 0.86
Compound (SMILES): NC(=O)OC(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: WBSQSZXEXGMKDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 373.88, ALogP 3.69, HBA 4, HBD 1, PSA 58.8, QED 0.84
Compound (SMILES): NC(=O)OC(CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIKey: BCWLVXCXXSHWSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 407.44, ALogP 4.05, HBA 4, HBD 1, PSA 58.8, QED 0.78
Compound (SMILES): Cc1ccc(N2CCN(CCC(OC(N)=O)c3ccccc3)CC2)cc1
InChIKey: RHPUHEVTHYOECN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 353.47, ALogP 3.34, HBA 4, HBD 1, PSA 58.8, QED 0.87
Compound (SMILES): CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCOCCSC(C)=O)NC1=O
InChIKey: QOVFQFLLZDKEDL-YYGZZXRFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 by fluorimetric assay in presence of DTT
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 648.85, ALogP 2.21, HBA 9, HBD 3, PSA 150.98, QED 0.26
Compound (SMILES): O=C1N[C@@H]2CCOCCSSCCCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey: OJBBUEJBPJGQNL-GSPCLOLRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 by fluorimetric assay in presence of DTT
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 562.76, ALogP 2.05, HBA 7, HBD 3, PSA 116.84, QED 0.47
Compound (SMILES): CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCSC(C)=O)NC(=O)C(C)(C)NC1=O
InChIKey: FISBIMNWLAHVKP-FDFHNCONSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 by fluorimetric assay in presence of DTT
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 584.81, ALogP 2.54, HBA 8, HBD 3, PSA 141.75, QED 0.3
Compound (SMILES): CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCOCCSC(C)=O)NC(=O)C(C)(C)NC1=O
InChIKey: DUABJLZESSBUAG-PCCBWWKXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 by fluorimetric assay in presence of DTT
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 586.78, ALogP 1.38, HBA 9, HBD 3, PSA 150.98, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C1=O
InChIKey: NXTMDUWTQZXRRK-GXCCDKSUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIPR method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 573.69, ALogP 1.2, HBA 7, HBD 5, PSA 166.17, QED 0.15
Compound (SMILES): CN(CCCN(Cc1ccccn1)Cc1ccccn1)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCN(C)CCCN(Cc1ccccn1)Cc1ccccn1)C3=O
InChIKey: BOFMVIBEKSTVTC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase-mediated primer elongation by gel electrophoresis-based TRAP assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 887.1, ALogP 6.44, HBA 12, HBD 0, PSA 139.28, QED 0.06
Compound (SMILES): N#Cc1ccccc1C[C@@H](C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: WCXUWQZNCRRRDD-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 516.47, ALogP 5.12, HBA 5, HBD 1, PSA 76.8, QED 0.53
Compound (SMILES): N#Cc1cccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: QIUVHPATBGGVRR-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 516.47, ALogP 5.12, HBA 5, HBD 1, PSA 76.8, QED 0.53
Compound (SMILES): N#Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: VNYAKKUPVDUAEG-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 516.47, ALogP 5.12, HBA 5, HBD 1, PSA 76.8, QED 0.53
Compound (SMILES): Cc1ccccc1C[C@@H](C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: GKKOWDZJMOVEBY-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 505.49, ALogP 5.55, HBA 4, HBD 1, PSA 53.01, QED 0.51
Compound (SMILES): Cc1cccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: CGPUMTTUBWGRHT-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 505.49, ALogP 5.55, HBA 4, HBD 1, PSA 53.01, QED 0.51
Compound (SMILES): Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: QLGIWKYNMSCERQ-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 505.49, ALogP 5.55, HBA 4, HBD 1, PSA 53.01, QED 0.51
Compound (SMILES): COc1ccccc1C[C@@H](C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: VOPUEJLKUSXAOZ-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 521.49, ALogP 5.25, HBA 5, HBD 1, PSA 62.24, QED 0.49
Compound (SMILES): COc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: RMSWKUOSOVPFPF-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 521.49, ALogP 5.25, HBA 5, HBD 1, PSA 62.24, QED 0.49
Compound (SMILES): O=C(O)[C@H](Cc1cccc(C(F)(F)F)c1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: NMLHPAJBQUFHAV-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 559.46, ALogP 6.26, HBA 4, HBD 1, PSA 53.01, QED 0.41
Compound (SMILES): O=C(O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)cc3)CC2)CC1
InChIKey: BATQCPTUBUKUDO-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475, ALogP 4.73, HBA 4, HBD 1, PSA 53.01, QED 0.6
Compound (SMILES): O=C(O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: NHOMRPYETSURDH-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 509.45, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(CC2CCN([C@@H](Cc3ccc(F)cc3)C(=O)O)CC2)CC1
InChIKey: MOHMWXTYADLKCG-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 489.03, ALogP 5.04, HBA 4, HBD 1, PSA 53.01, QED 0.56
Compound (SMILES): Cc1cc(F)ccc1OC1CCN(CC2CCN([C@@H](Cc3ccc(F)cc3)C(=O)O)CC2)CC1
InChIKey: CWXOTCCLEKNUJY-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.58, ALogP 4.52, HBA 4, HBD 1, PSA 53.01, QED 0.61
Compound (SMILES): Cc1cc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl
InChIKey: HLXZPGHNFUSVMT-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.03, ALogP 5.04, HBA 4, HBD 1, PSA 53.01, QED 0.56
Compound (SMILES): Cc1c(Cl)ccc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)c1Cl
InChIKey: SEIOTCVWLCUESB-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 523.48, ALogP 5.69, HBA 4, HBD 1, PSA 53.01, QED 0.48
Compound (SMILES): Cc1c(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIKey: WKNWCTUFTMDACE-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 523.48, ALogP 5.69, HBA 4, HBD 1, PSA 53.01, QED 0.48
Compound (SMILES): Cc1c(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(C#N)c1Cl
InChIKey: GEMBQNHUTJFAFL-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 514.04, ALogP 4.91, HBA 5, HBD 1, PSA 76.8, QED 0.54
Compound (SMILES): C[C@](Cc1ccccc1)(C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: ZNOFXQRZLXBDTB-MHZLTWQESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 505.49, ALogP 5.63, HBA 4, HBD 1, PSA 53.01, QED 0.5
Compound (SMILES): C[C@](Cc1ccc(F)cc1)(C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: YDHQRFQQOKRWAD-MHZLTWQESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 523.48, ALogP 5.77, HBA 4, HBD 1, PSA 53.01, QED 0.48
Compound (SMILES): Cc1c(OC2CCN(CC3CCN([C@@H](Cc4ccccc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIKey: MYZGZNJBQOQRTJ-DEOSSOPVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 505.49, ALogP 5.55, HBA 4, HBD 1, PSA 53.01, QED 0.51
Compound (SMILES): Cc1c(OC2CCN(CC3CCN([C@@](C)(Cc4ccccc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIKey: TYDWSEQLTIBAPO-NDEPHWFRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.51, ALogP 5.94, HBA 4, HBD 1, PSA 53.01, QED 0.47
Compound (SMILES): Cc1c(OC2CCN(CC3CCN([C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIKey: AYPGYVOWMUSFPT-NDEPHWFRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 537.5, ALogP 6.08, HBA 4, HBD 1, PSA 53.01, QED 0.44
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(CC2CCN([C@@](C)(Cc3ccc(F)cc3)C(=O)O)CC2)CC1
InChIKey: AQVKRBFXFFKXJV-NDEPHWFRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 503.06, ALogP 5.43, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): Cc1cc(OC2CCN(CC3CCN([C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl
InChIKey: LEHDCEDFGAFVGX-NDEPHWFRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.06, ALogP 5.43, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): Cc1cc(F)ccc1OC1CCN(CC2CCN([C@@](C)(Cc3ccc(F)cc3)C(=O)O)CC2)CC1
InChIKey: LLEJNWFSXZIFMW-NDEPHWFRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.6, ALogP 4.91, HBA 4, HBD 1, PSA 53.01, QED 0.57
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: XLHRSIAQCNHEIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 294.4, ALogP 3.08, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O[C@H](CCN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: NVLCVVRIEJYTIG-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 296.41, ALogP 2.93, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): O[C@@H](CCN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: NVLCVVRIEJYTIG-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 296.41, ALogP 2.93, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): NC(=O)OC(CCN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: RNJZQFLXHPPPGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 339.44, ALogP 3.04, HBA 4, HBD 1, PSA 58.8, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: QVLZVRFIGXNZMN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 526.49, ALogP 4.71, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): O=C(O)C(c1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: DWNROPYUHGRJJG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by ion flux assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 463.41, ALogP 5.13, HBA 4, HBD 1, PSA 53.01, QED 0.64
Compound (SMILES): O=C(O)C(c1ccccc1)N1CCCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: FLDDBSYUKQDTDX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.43, ALogP 5.37, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)C(c1ccccc1)N1CCO[C@@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: DCPIUFZZSDRFTC-AJZOCDQUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.4, ALogP 4.36, HBA 5, HBD 1, PSA 62.24, QED 0.64
Compound (SMILES): O=C(O)C(c1ccccc1)N1CCO[C@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: DCPIUFZZSDRFTC-PPUHSXQSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 479.4, ALogP 4.36, HBA 5, HBD 1, PSA 62.24, QED 0.64
Compound (SMILES): O=C(O)C(c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: JHJPBZPNRYMQKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 477.43, ALogP 5.37, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)[C@H](c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: JHJPBZPNRYMQKP-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.43, ALogP 5.37, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)[C@@H](c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: JHJPBZPNRYMQKP-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.43, ALogP 5.37, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)c1ccccc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: UMSPPMMERAOIRT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.41, ALogP 5.45, HBA 4, HBD 1, PSA 53.01, QED 0.62
Compound (SMILES): O=C(O)c1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: SUHCNXHLKUQVER-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 463.41, ALogP 5.45, HBA 4, HBD 1, PSA 53.01, QED 0.62
Compound (SMILES): O=C(O)c1ccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: CUIDNQSCWXAPRS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 463.41, ALogP 5.45, HBA 4, HBD 1, PSA 53.01, QED 0.62
Compound (SMILES): O=C(O)Cc1ccccc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: CCXXDPNVVABEGJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.43, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)Cc1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: VTIFNIOOCLEWLJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 477.43, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)Cc1ccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: FOQNONLDPFMOKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 477.43, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)COc1ccccc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: MNSGCVNHLLGCDG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 493.43, ALogP 5.22, HBA 5, HBD 1, PSA 62.24, QED 0.54
Compound (SMILES): O=C(O)COc1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: VLUYCVQWTQUWPI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 493.43, ALogP 5.22, HBA 5, HBD 1, PSA 62.24, QED 0.54
Compound (SMILES): O=C(O)COc1ccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: DKVGJRLHFIQFEM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 493.43, ALogP 5.22, HBA 5, HBD 1, PSA 62.24, QED 0.54
Compound (SMILES): O=C(O)c1ccccc1CN1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: DMQWGZFKPDYZCH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.43, ALogP 5.45, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)c1cccc(CN2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: JVDFBAQLTSMMBQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.43, ALogP 5.45, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: REJVZJBLJWRHQL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 477.43, ALogP 5.45, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)c1cccnc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: ROQGCKBWSKAVEH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 464.39, ALogP 4.85, HBA 5, HBD 1, PSA 65.9, QED 0.66
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: YDRCHQQFHSPVMO-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.46, ALogP 5.24, HBA 4, HBD 1, PSA 53.01, QED 0.55
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: YDRCHQQFHSPVMO-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.46, ALogP 5.24, HBA 4, HBD 1, PSA 53.01, QED 0.55
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1Cl)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: IUIGATKKQCOBAF-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.9, ALogP 5.9, HBA 4, HBD 1, PSA 53.01, QED 0.47
Compound (SMILES): O=C(O)[C@H](Cc1ccc(Cl)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: KCLONPRRKHVPLU-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 525.9, ALogP 5.9, HBA 4, HBD 1, PSA 53.01, QED 0.47
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1F)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: YFTFPJHCROIDGR-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 509.45, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): O=C(O)[C@H](Cc1cccc(F)c1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: MANRLQSCJCTMOZ-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.45, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): O=C(O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: UJDYUOWUTALBPP-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 509.45, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(-c3cccc(C(=O)N4CCCCC4)c3)n2)cc1
InChIKey: AMGRGTYETFMYTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 437.53, ALogP 3.16, HBA 6, HBD 2, PSA 118.28, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(NCCCO)c3)n2)c1
InChIKey: FYYYMEMZRSXLIX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 400.46, ALogP 1.72, HBA 8, HBD 4, PSA 143.12, QED 0.42
Compound (SMILES): Clc1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1
InChIKey: DGUMNVQVABBBNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.84, ALogP 3.77, HBA 6, HBD 1, PSA 63.17, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1
InChIKey: SUIVLXMKJVEBQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 412.48, ALogP 1.77, HBA 8, HBD 2, PSA 123.33, QED 0.65
Compound (SMILES): Clc1ccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)cc1
InChIKey: AMBMVBUSJIGITE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.84, ALogP 3.77, HBA 6, HBD 1, PSA 63.17, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)cc1
InChIKey: AOJSSOWZWDZCBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.48, ALogP 1.77, HBA 8, HBD 2, PSA 123.33, QED 0.65
Compound (SMILES): Cc1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1
InChIKey: GOSZNPGORCKQLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.42, ALogP 3.43, HBA 6, HBD 1, PSA 63.17, QED 0.78
Compound (SMILES): FC(F)(F)c1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1
InChIKey: YADYWDIBESKHOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 401.39, ALogP 4.14, HBA 6, HBD 1, PSA 63.17, QED 0.71
Compound (SMILES): COc1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1
InChIKey: PCHZLMABWCSRJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 363.42, ALogP 3.13, HBA 7, HBD 1, PSA 72.4, QED 0.75
Compound (SMILES): N#Cc1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1
InChIKey: NXSQPOJZYAFZHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 358.41, ALogP 2.99, HBA 7, HBD 1, PSA 86.96, QED 0.77
Compound (SMILES): c1ccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)cc1
InChIKey: DTSPPRSFKBTQDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 333.4, ALogP 3.12, HBA 6, HBD 1, PSA 63.17, QED 0.79
Compound (SMILES): CCN(CC)c1cc(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)ccn1
InChIKey: CICSYFWWWTXRPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 < 5.2 nM (pChEMBL 8.284000396728516)
Descriptors: MW 398.49, ALogP 2.78, HBA 7, HBD 2, PSA 114.1, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4C5CCC4COC5)c3)n2)c1
InChIKey: GCIMHCJOZUYMTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 438.51, ALogP 2.3, HBA 8, HBD 2, PSA 123.33, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4CC5CCC(C4)O5)c3)n2)c1
InChIKey: HBLUJJRKHYEUPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.51, ALogP 2.3, HBA 8, HBD 2, PSA 123.33, QED 0.62
Compound (SMILES): CN1CCN(c2cc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccn2)CC1
InChIKey: WWIORRXZBVZYMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 425.52, ALogP 1.68, HBA 8, HBD 2, PSA 117.34, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4CCCCC4)c3)n2)c1
InChIKey: CZDONRYGQBBPBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 410.5, ALogP 2.92, HBA 7, HBD 2, PSA 114.1, QED 0.66
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccn2)cc1
InChIKey: RNNLZMUJWKWKMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 < 0.05 nM (pChEMBL 10.300999641418457)
Descriptors: MW 475.53, ALogP 3.35, HBA 7, HBD 4, PSA 151.99, QED 0.33
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4cccc(S(=O)(=O)NC)c4)n3)ccn2)cc1
InChIKey: NWQHTOFIQMYFRC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 489.56, ALogP 3.61, HBA 7, HBD 4, PSA 138, QED 0.31
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)c1
InChIKey: DTNXNLFOABWGKC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 531.64, ALogP 4.73, HBA 7, HBD 3, PSA 129.21, QED 0.28