lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3n2)cc1
InChIKey: ZVPLRCNYKVNOMV-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.52, ALogP 2.98, HBA 9, HBD 2, PSA 114.27, QED 0.38
Compound (SMILES): COc1ccc(Nc2ncc3ncc(=O)n(-c4cccc(NC(=O)/C=C/CN(C)C)c4)c3n2)cc1
InChIKey: SJMNSZVROFACMM-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 2253 nM (pChEMBL 5.650000095367432)
Descriptors: MW 471.52, ALogP 2.98, HBA 9, HBD 2, PSA 114.27, QED 0.38
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccccc4)nc32)cc1
InChIKey: KGPLGVFZWCSDMU-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 441.5, ALogP 2.98, HBA 8, HBD 2, PSA 105.04, QED 0.42
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccccc4)nc32)c1
InChIKey: DYLDTESCOKKPMG-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.5, ALogP 2.98, HBA 8, HBD 2, PSA 105.04, QED 0.42
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccccc4)nc32)cc1
InChIKey: SKEYVRLMSNIOGI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 (564 to 993 residues) expressed in baculovirus expression system using peptide FAM-P2 as substrate incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 384.4, ALogP 3.04, HBA 7, HBD 2, PSA 101.8, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccccc4)nc32)c1
InChIKey: CMZKQVFPFYPHOD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 (564 to 993 residues) expressed in baculovirus expression system using peptide FAM-P2 as substrate incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 384.4, ALogP 3.04, HBA 7, HBD 2, PSA 101.8, QED 0.51
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)COc2cccc3cnccc23)C1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: GNSJNHNIJIEWNZ-CTHNWFTCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Binding affinity to HIV1 protease by ITC analysis
Measurement: Kd = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 803.96, ALogP 1.69, HBA 11, HBD 5, PSA 204.33, QED 0.12
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(c1ccccc1)CC2
InChIKey: UOYVKYJWAXJTTE-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin (unknown origin)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 417.56, ALogP 4.4, HBA 6, HBD 2, PSA 90.29, QED 0.55
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2ccccc2)C1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: YRCXUGKNFBNKLY-RRYHJEBRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: Kd = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 603.74, ALogP 2.61, HBA 7, HBD 4, PSA 128.2, QED 0.28
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: KKTYZYHUPKXLPL-FPOKHSHGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 631.8, ALogP 3.23, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]2[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)[C@H]2C(=O)OC)[C@H]1C(=O)OC
InChIKey: NQZMAKCSKQBECK-GEFWAURFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to Y5 receptor (unknown origin)
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1769.99
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@H]1C(=O)OC)[C@@H](C)O)[C@@H](C)CC
InChIKey: UYUIRUJAFQYDRK-RUKKOKBHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to Y5 receptor (unknown origin)
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1686.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: WIBSCJFYXUIBMU-DEMLLOIYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human Y2 receptor expressed in human SMS-KAN cells by radioligand binding assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1673.95
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: LTZAFDDHKCKLIF-OQXRNXRFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of Cy5-pNPY from human Y5 receptor expressed in human HEC-1B cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1658.98
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: WJRYMJNKIVAKDN-CFKZHZCKSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of Cy5-pNPY from human Y5 receptor expressed in human HEC-1B cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1656.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: GURBWRRZZPRYPX-BDNVQPKVSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of Cy5-pNPY from human Y5 receptor expressed in human HEC-1B cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1642.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C1(C)C)[C@@H](C)O)[C@@H](C)CC
InChIKey: XMKFOZJSGUOBPD-UEKNBPOFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of Cy5-pNPY from human Y5 receptor expressed in human HEC-1B cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1670.99
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H]1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC
InChIKey: WHYFKXFBZWHHNF-JHBAXKEZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of Cy5-pNPY from human Y5 receptor expressed in human HEC-1B cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1667
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: DIGGMVXZKSXPPQ-PCPOAYKLSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of Cy5-pNPY from human Y5 receptor expressed in human HEC-1B cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1681.98
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](N)Cc1ccc(O)cc1
InChIKey: AMGVRRIOIXRWBL-YOGANYHLSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of Cy5-pNPY from human Y5 receptor expressed in human HEC-1B cells after 90 to 120 mins by flow cytometry
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 4153.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H]1C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]2C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C2(C)C)C1(C)C)[C@@H](C)CC
InChIKey: MTFGLKCUHOHWPI-ZEOIPKQCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of Cy5-pNPY from human Y5 receptor expressed in human HEC-1B cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1695.06
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: CGXFKTPQEYTPLQ-BZGDUZLMSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of Cy5-pNPY from human Y5 receptor expressed in human HEC-1B cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1661.98
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: HWIYZQDAFNEMLJ-DSKWLTCVSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of Cy5-pNPY from human Y5 receptor expressed in human HEC-1B cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1676.01
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: HFEQQGRFKOONEQ-GVHBCULVSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of Cy5-pNPY from human Y5 receptor expressed in human HEC-1B cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1661.98
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: HLMWFNBOZLAPKN-MSYCJHJPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of Cy5-pNPY from human Y5 receptor expressed in human HEC-1B cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1662.93
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: NTWPZMVJPHWOPJ-YUDYGECGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of Cy5-pNPY from human Y5 receptor expressed in human HEC-1B cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 748.89, ALogP -3.18, HBA 10, HBD 14, PSA 352.85, QED 0.03
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: DVFMZXMRSBGZSI-MPAKYALESA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of Cy5-pNPY from human Y5 receptor expressed in human HEC-1B cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 746.87, ALogP -3.43, HBA 10, HBD 14, PSA 352.85, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RMPKMDWFHGGGRV-QKUYTOGTSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 810.96, ALogP -1.62, HBA 10, HBD 14, PSA 352.85, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NOEROLAGMBMTEL-KLLDHOPQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of Cy5-pNPY from human Y5 receptor expressed in human HEC-1B cells after 90 to 120 mins by flow cytometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 808.94, ALogP -1.86, HBA 10, HBD 14, PSA 352.85, QED 0.04
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)cc2C)c(C)c1
InChIKey: JOLQVCSACHHEIT-UHFFFAOYSA-N
Target: Cytohesin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99418
Assay: Inhibition of human Arno Sec7 domain-mediated nucleotide exchange in delta17 Arf1 (17 to 181) by BODIPY-GTP based time resolved fluorescence assay
Measurement: Ki = 980000 nM (pChEMBL 3.009999990463257)
Descriptors: MW 305.4, ALogP 3.43, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cc1cc(O)cc(C)c1NS(=O)(=O)c1ccccc1
InChIKey: GLDVWHQVGHPIFH-UHFFFAOYSA-N
Target: Cytohesin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99418
Assay: Binding affinity to human Arno Sec7 domain immobilized on CAP sensor chip after 15 mins by 1H 1D-NMR-700 MHz spectra analysis
Measurement: Kd = 500000 nM (pChEMBL 3.299999952316284)
Descriptors: MW 277.35, ALogP 2.81, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C)cc(O)cc2C)cc1
InChIKey: YTQTYBYGMJVKHS-UHFFFAOYSA-N
Target: Cytohesin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99418
Assay: Inhibition of human Arno Sec7 domain-mediated nucleotide exchange in delta17 Arf1 (17 to 181) by BODIPY-GTP based time resolved fluorescence assay
Measurement: Ki = 1910000 nM (pChEMBL 2.7200000286102295)
Descriptors: MW 291.37, ALogP 3.12, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cc1cc(O)cc(C)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: CPEYBXXTEOVTRV-UHFFFAOYSA-N
Target: Cytohesin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99418
Assay: Inhibition of human Arno Sec7 domain-mediated nucleotide exchange in delta17 Arf1 (17 to 181) by BODIPY-GTP based time resolved fluorescence assay
Measurement: Ki = 540000 nM (pChEMBL 3.2699999809265137)
Descriptors: MW 322.34, ALogP 2.72, HBA 5, HBD 2, PSA 109.54, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(O)cc2C)cc1
InChIKey: UXSFANIQULVRMS-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 307.37, ALogP 2.82, HBA 4, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): O=C(O[C@H]1C(=O)C=CN(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1)c1ccc(F)cc1C(F)(F)F
InChIKey: CQYQPVNKMGYLPV-OOBXCVKESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of Fluormone AL Green from androgen receptor ligand binding domain (unknown origin) after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 509.46, ALogP 5.75, HBA 4, HBD 0, PSA 63.68, QED 0.25
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: ACJZUAUURQGKNK-UHFFFAOYSA-N
Target: Insulin-like growth factor 2 mRNA-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M1
Assay: Binding affinity to Histidine-tagged IMP-2 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: IC50 = 81300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 401.34, ALogP 5.2, HBA 3, HBD 2, PSA 75.63, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: YJZXKAQCQFUJDB-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 351.79, ALogP 4.96, HBA 2, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): CCOc1ccc(-c2cnc(NC)c(C(=O)c3ccc(Cl)cc3)c2)cc1
InChIKey: NPROGXFSENVCQE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Type-1 positive allosteric modulation of human alpha7 nAChR expressed in Xenopus oocytes assessed as maximum modulation of nicotine EC5 response by two-electrode voltage clamp method
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 366.85, ALogP 5.07, HBA 4, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): CCOc1ccc(-c2cnc(N)c(C(=O)c3ccc(Cl)cc3)c2)cc1
InChIKey: PJHSLGPTUQHJCV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Type-1 positive allosteric modulation of human alpha7 nAChR expressed in Xenopus oocytes assessed as maximum modulation of nicotine EC5 response by two-electrode voltage clamp method
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.82, ALogP 4.61, HBA 4, HBD 1, PSA 65.21, QED 0.68
Compound (SMILES): CCOc1ccc(-c2cnc(NC)c(C(=O)c3ccc(F)cc3)c2)cc1
InChIKey: QOKVPBNTLMKCET-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Type-1 positive allosteric modulation of human alpha7 nAChR expressed in Xenopus oocytes assessed as maximum modulation of nicotine EC5 response by two-electrode voltage clamp method
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 350.39, ALogP 4.56, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): CCNc1ncc(-c2ccc(OCC)cc2)cc1C(=O)c1ccc(Cl)cc1
InChIKey: ABGHRPDCQQCNNO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Type-1 positive allosteric modulation of human alpha7 nAChR expressed in Xenopus oocytes assessed as maximum modulation of nicotine EC5 response by two-electrode voltage clamp method
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.88, ALogP 5.46, HBA 4, HBD 1, PSA 51.22, QED 0.55
Compound (SMILES): CCCNc1ncc(-c2ccc(OCC)cc2)cc1C(=O)c1ccc(Cl)cc1
InChIKey: BZZFHEMYNAHBTO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Type-1 positive allosteric modulation of human alpha7 nAChR expressed in Xenopus oocytes assessed as maximum modulation of nicotine EC5 response by two-electrode voltage clamp method
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.9, ALogP 5.85, HBA 4, HBD 1, PSA 51.22, QED 0.49
Compound (SMILES): CCCNc1ncc(-c2ccc(OCC)cc2)cc1C(=O)c1ccc(F)cc1
InChIKey: PXIUEOMPACVHLM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Type-1 positive allosteric modulation of human alpha7 nAChR expressed in Xenopus oocytes assessed as maximum modulation of nicotine EC5 response by two-electrode voltage clamp method
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.45, ALogP 5.34, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): CCCNc1ncc(-c2ccc(OCC)cc2)cc1C(=O)c1cccc(F)c1
InChIKey: ZPTHJAKXMJGAMC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Type-1 positive allosteric modulation of human alpha7 nAChR expressed in Xenopus oocytes assessed as maximum modulation of nicotine EC5 response by two-electrode voltage clamp method
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 378.45, ALogP 5.34, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): CCCNc1ncc(-c2ccc(OCC)cc2)cc1C(=O)c1ccc(F)c(F)c1
InChIKey: FIXAVOCDUCHVHD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Type-1 positive allosteric modulation of human alpha7 nAChR expressed in Xenopus oocytes assessed as maximum modulation of nicotine EC5 response by two-electrode voltage clamp method
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 396.44, ALogP 5.48, HBA 4, HBD 1, PSA 51.22, QED 0.51
Compound (SMILES): CCCNc1ncc(-c2ccc(OCC)cc2)cc1C(=O)c1cc(F)ccc1F
InChIKey: NBEPPWFPXVKNEW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Type-1 positive allosteric modulation of human alpha7 nAChR expressed in Xenopus oocytes assessed as maximum modulation of nicotine EC5 response by two-electrode voltage clamp method
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.44, ALogP 5.48, HBA 4, HBD 1, PSA 51.22, QED 0.51
Compound (SMILES): CCCNc1ncc(-c2ccc(OCC)cc2)cc1C(=O)c1ccccc1
InChIKey: QZIPEYHLAHKJGQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Type-1 positive allosteric modulation of human alpha7 nAChR expressed in Xenopus oocytes assessed as maximum modulation of nicotine EC5 response by two-electrode voltage clamp method
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 360.46, ALogP 5.2, HBA 4, HBD 1, PSA 51.22, QED 0.56
Compound (SMILES): CCCNc1ncc(-c2ccc(Oc3ccccc3)cc2)cc1C(=O)c1ccc(F)cc1
InChIKey: YCLGAWLPBXLTAM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Type-1 positive allosteric modulation of human alpha7 nAChR expressed in Xenopus oocytes assessed as maximum modulation of nicotine EC5 response by two-electrode voltage clamp method
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 426.49, ALogP 6.73, HBA 4, HBD 1, PSA 51.22, QED 0.32
Compound (SMILES): CCCNc1ncc(-c2ccc(F)cc2)cc1C(=O)c1ccc(F)cc1
InChIKey: XZHWGXAHFOXEGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Type-1 positive allosteric modulation of human alpha7 nAChR expressed in Xenopus oocytes assessed as maximum modulation of nicotine EC5 response by two-electrode voltage clamp method
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 352.38, ALogP 5.08, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): CCOc1ccc(-c2cnc(NC)c(C(=O)c3ccc(F)c(F)c3)c2)cc1
InChIKey: QRZTTXPNOZNAIN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Type-1 positive allosteric modulation of human alpha7 nAChR expressed in Xenopus oocytes assessed as maximum modulation of nicotine EC5 response by two-electrode voltage clamp method
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 368.38, ALogP 4.7, HBA 4, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): CCNc1ncc(-c2ccc(OCC)cc2)cc1C(=O)c1ccc(F)c(F)c1
InChIKey: OXISRGPKDQXTKJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Type-1 positive allosteric modulation of human alpha7 nAChR expressed in Xenopus oocytes assessed as maximum modulation of nicotine EC5 response by two-electrode voltage clamp method
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 382.41, ALogP 5.09, HBA 4, HBD 1, PSA 51.22, QED 0.58
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(N)=O
InChIKey: MUOKBMBIEYGOKE-UFYCRDLUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B-NS3 protease using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by addition of substrate measured after 15 mins by fluorescence assay
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 518.66, ALogP -0.18, HBA 6, HBD 8, PSA 218.31, QED 0.07
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(/C=C(\C#N)C(=O)NC2CC2)cc1)C(N)=O
InChIKey: IIZZPHMUHOCVEN-UZXAIGFNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 652.8, ALogP 0.01, HBA 8, HBD 9, PSA 271.2, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(C3CCCC3)C2=O)cc1)C(N)=O
InChIKey: TXBNYAKYHCTHIL-FUOBYSCHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 713.91, ALogP 1.8, HBA 9, HBD 8, PSA 255.69, QED 0.04
Compound (SMILES): CN(C)CCNc1nc2c(c(=N)n1-c1ccccc1)c(=S)n(-c1ccccc1)c(=S)n2-c1ccccc1
InChIKey: XZZJHGHAJURJOE-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 after 1 hr by ethidium bromide staining
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.71, ALogP 5.52, HBA 9, HBD 2, PSA 66.8, QED 0.27
Compound (SMILES): CCN(CC)CCNc1nc2c(c(=N)n1-c1ccccc1)c(=S)n(-c1ccccc1)c(=S)n2-c1ccccc1
InChIKey: CPMBNSWRMFWTIE-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 after 1 hr by ethidium bromide staining
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 553.76, ALogP 6.3, HBA 9, HBD 2, PSA 66.8, QED 0.21
Compound (SMILES): C[C@@H](NC(=O)/C=C/c1ccccc1F)c1cccc(Oc2cccnc2)c1
InChIKey: OJACUCXUGGOJND-LPQFERQCSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z351
Assay: Induction of mouse KCNQ2 expressed in HEK293 cells at -40 mV holding potential by whole-cell patch clamp assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.4, ALogP 4.9, HBA 3, HBD 1, PSA 51.22, QED 0.63
Compound (SMILES): C[C@H](NC(=O)/C=C/c1cc(F)ccc1F)c1cccc(Oc2ccncc2)c1
InChIKey: NVCQLCFDFSLHPE-PXTSUWAFSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z351
Assay: Induction of mouse KCNQ2 expressed in HEK293 cells at -40 mV holding potential by whole-cell patch clamp assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 380.39, ALogP 5.04, HBA 3, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): C[C@@H](NC(=O)/C=C/c1cc(F)ccc1F)c1cccc(Oc2ccncc2)c1
InChIKey: NVCQLCFDFSLHPE-SBJJXXPASA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z351
Assay: Induction of mouse KCNQ2 expressed in HEK293 cells at -40 mV holding potential by whole-cell patch clamp assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.39, ALogP 5.04, HBA 3, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: PASPVIOMBUXFPQ-CSEOROSGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.46, ALogP 1.5, HBA 6, HBD 4, PSA 99.38, QED 0.57
Compound (SMILES): Cc1ccc([C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)cc1Cc1ccc(C(C)C)cc1
InChIKey: OICSLPNJYHCWIL-FWKCKQQBSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.49, ALogP 2.22, HBA 5, HBD 4, PSA 90.15, QED 0.61
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: MLHQBFISQGOVKQ-CSEOROSGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.46, ALogP 1.66, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)c(OC)cc2Cl)cc1
InChIKey: HRZSKNKQKNTTHI-OHLDOZIISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.9, ALogP 1.85, HBA 7, HBD 4, PSA 108.61, QED 0.5
Compound (SMILES): COc1cc(Cl)c(Cc2ccc(C(C)C)cc2)cc1[C@@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O
InChIKey: AHHYCPVOFHFVMK-FUBOCBINSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 436.93, ALogP 2.58, HBA 6, HBD 4, PSA 99.38, QED 0.53
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)c(OC)cc2Cl)cc1
InChIKey: WSHPJZLDFKGFRJ-OHLDOZIISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 422.91, ALogP 2.02, HBA 6, HBD 4, PSA 99.38, QED 0.54
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: SMITYZXSKRMWBO-LTFPLMDUSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.85, ALogP 1.45, HBA 6, HBD 4, PSA 99.38, QED 0.59
Compound (SMILES): COc1cccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2Cl)c1
InChIKey: JTGQGCFLKZXMLJ-LTFPLMDUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.85, ALogP 1.45, HBA 6, HBD 4, PSA 99.38, QED 0.59
Compound (SMILES): COc1ccccc1Cc1cc([C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)ccc1Cl
InChIKey: GGUFSCVMWSNSBG-RACLHMPKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.85, ALogP 1.45, HBA 6, HBD 4, PSA 99.38, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: YWRADPUGRXUVRV-CSEOROSGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 420.93, ALogP 2.74, HBA 5, HBD 4, PSA 90.15, QED 0.6
Compound (SMILES): OC[C@@H](O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(F)cc3)c2)[C@H](O)[C@H]1O
InChIKey: QDSZXOCDHGKUNN-IEWDOMPSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.82, ALogP 1.58, HBA 5, HBD 4, PSA 90.15, QED 0.63
Compound (SMILES): CSc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: FYTGNPXMFLAEEG-LTFPLMDUSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.92, ALogP 2.17, HBA 6, HBD 4, PSA 90.15, QED 0.55
Compound (SMILES): OC[C@@H](O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(Oc4ccccc4)cc3)c2)[C@H](O)[C@H]1O
InChIKey: OJVXGYNLXQGFNL-UUFXTFJOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.92, ALogP 3.24, HBA 6, HBD 4, PSA 99.38, QED 0.44
Compound (SMILES): COc1ccc2cc(Cc3cc([C@@H]4O[C@H]([C@H](O)CO)[C@H](O)[C@H]4O)ccc3Cl)ccc2c1
InChIKey: XUYQOPLPMAPUTP-ZSXJVMONSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.91, ALogP 2.61, HBA 6, HBD 4, PSA 99.38, QED 0.47
Compound (SMILES): OC[C@@H](O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)OCO4)c2)[C@H](O)[C@H]1O
InChIKey: WZGATMGZVPQHSV-MRBRGOBGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.83, ALogP 1.17, HBA 7, HBD 4, PSA 108.61, QED 0.59
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: RRYZEJFQBYDTNH-SSSFQFABSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.56
Compound (SMILES): CC(C)c1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: LGIZLBAUACBLCS-CSEOROSGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells assessed as inhibition of [14C]-AMG uptake up to 120 mins by scintillation counting method
Measurement: EC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 406.91, ALogP 2.57, HBA 5, HBD 4, PSA 90.15, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)cc1
InChIKey: ABPDDHUOGSTTQN-VULFUBBASA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 480.98, ALogP 4.55, HBA 5, HBD 2, PSA 92.56, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cn(CC(=O)Nc3ccccc3Cl)c3ccccc23)cc1
InChIKey: VEWUIZXHYJNEPF-VULFUBBASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by whole cell patch clamp technique
Measurement: IC50 = 18660 nM (pChEMBL 4.730000019073486)
Descriptors: MW 480.98, ALogP 4.55, HBA 5, HBD 2, PSA 92.56, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cn(CC(=O)Nc3ccc(F)cc3F)c3ccccc23)cc1
InChIKey: BVCFAWDAKFKKOG-UVHMKAGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by whole cell patch clamp technique
Measurement: IC50 = 42970 nM (pChEMBL 4.369999885559082)
Descriptors: MW 482.51, ALogP 4.18, HBA 5, HBD 2, PSA 92.56, QED 0.31
Compound (SMILES): CCC(=O)Oc1ccc(NC(=O)Cn2cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIKey: SFJVOCMNRFUVRL-LQKURTRISA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 518.6, ALogP 4.22, HBA 7, HBD 2, PSA 118.86, QED 0.15
Compound (SMILES): COc1ccc2c(c1)c(/C=N/NS(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccccc1
InChIKey: UJHXKEAQKOCCIX-CVKSISIWSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 476.56, ALogP 3.91, HBA 6, HBD 2, PSA 101.79, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c(/C=N/NS(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(Cl)cc1
InChIKey: ICMBSJAYAJYXCA-MZJWZYIUSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 511, ALogP 4.56, HBA 6, HBD 2, PSA 101.79, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c(/C=N/NS(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(F)cc1F
InChIKey: MSWRCVHQJKMBCZ-XODNFHPESA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 512.54, ALogP 4.19, HBA 6, HBD 2, PSA 101.79, QED 0.27
Compound (SMILES): COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(F)cc1
InChIKey: WEHWMLIDLFDBSS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 376.41, ALogP 2.37, HBA 4, HBD 2, PSA 88.26, QED 0.65
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: FYKHJBQDNBWNFG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: IC50 = 65420 nM (pChEMBL 4.179999828338623)
Descriptors: MW 416.5, ALogP 3.32, HBA 4, HBD 3, PSA 108.49, QED 0.44
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: SFIDYRMKQHYGNT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by whole cell patch clamp technique
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 372.49, ALogP 3.87, HBA 3, HBD 2, PSA 71.19, QED 0.56