lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31152
Assay: Binding constant for ERK4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Binding constant for ERK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Binding constant for ERK8 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Binding constant for FER kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Binding constant for PRKD2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: Binding constant for PRKD3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Binding constant for PRKG1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: Binding constant for PRKG2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Binding constant for PRKR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding constant for PTK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Binding constant for PTK6 kinase domain
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Binding constant for RAF1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding constant for RET kinase domain
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding constant for RET(M918T) kinase domain
Measurement: Kd = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding constant for RIPK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
Assay: Binding constant for FES kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Binding constant for FGFR1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Binding constant for FGFR2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Binding constant for FGFR3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Binding constant for FGFR3(G697C) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Binding constant for FGFR4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Binding constant for FGR kinase domain
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Binding constant for FLT1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3 kinase domain
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(D835H) kinase domain
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(D835Y) kinase domain
Measurement: Kd = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding constant for RIPK2 kinase domain
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Binding constant for ROS1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Binding constant for RPS6KA1(Kin.Dom.1 - N-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Binding constant for RPS6KA1(Kin.Dom.2 - C-terminal) kinase domain
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Binding constant for RPS6KA2(Kin.Dom.1 - N-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Binding constant for RPS6KA2(Kin.Dom.2 - C-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Binding constant for RPS6KA3(Kin.Dom.1 - N-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: Binding constant for RPS6KA4(Kin.Dom.1 - C-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: Binding constant for RPS6KA4(Kin.Dom.2 - N-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Binding constant for RPS6KA5(Kin.Dom.1 - C-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Binding constant for RPS6KA5(Kin.Dom.2 - N-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ErbB4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase (unknown origin) using [33P]-ATP after 20 to 30 mins by radiometric assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild type EGFR autophosphorylation expressed in human A549 cells by sandwich ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant autophosphorylation in human NCI-H1975 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ErbB-4 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In Vitro Enzyme Inhibitory Activity: Samples:Controls: Gefitinib, erlotinib hydrochloride, purchased from Anqing worldchem Co., LTD.; lapatinib ditosylate, purchased from Taizhou Xingcheng Chempharm Co., Ltd.; CI-1033 hydrochloride, purchased from Shanghai hanxiangchem, Co., Ltd.; andThe present compounds: lab-made, their chemical names and structural formulae are shown in the preparation examples.Assay Procedures:The abbreviations used in the following assay have the following meanings:HEPES: hydroxyethyl piperazine ethanesulfonic acid;Brij-35: polyoxyethylene lauryl ether;DTT: dithiothreitol;Coating Reagent #3: #3 coating agent;EDTA: ethylene diamine tetraacetic acid, purchased from Sigma Co. Ltd.;FAM labeled peptide: fluorescein labeled peptide 22 (GL Biochem);ATP: adenosine triphosphate (Sigma);DMSO: dimethyl sulfoxide;EGFR: human epidermal growth factor receptor (Carna);HER2: human epidermal growth factor receptor 2 (Carna);HER4: human epidermal growth factor receptor 4 (Carna).1. Formulating the agents to be used in the assay(1) 1.25-fold MnCl2-free kinase buffer (62.5 mM HEPES, PH 7.5, 0.001875% Brij-35, 12.5 mM MgCl2, 2.5 mM DTT);(2) 1.25-fold MnCl2-containing kinase buffer (62.5 mM HEPES, pH 7.5, 0.001875% Brij-35, 12.5 mM MgCl2, 12.5 mM MnCl2, 2.5 mM DTT);(3) Stop buffer (100 mM HEPES, pH 7.5, 0.015% Brij-35, 0.2% Coating Reagent #3, 50 mM EDTA);(4) 2.5-fold kinase solutions (to the 1.25-fold kinase buffers were added the corresponding kinases to formulate 2.5-fold EGFR, HER2, HER4 kinase solutions);(5) 2.5-fold peptide solutions (to the 1.25-fold kinase buffers were added FAM labeled peptide and ATP to formulate the peptide solutions);(6) 5-fold compound solutions (using 100% DMSO to formulate 50-fold compound solutions having different concentration gradients, and diluting with water by 10 times to obtain 5-fold compound solutions having different concentration gradients);2. Adding 5 μL of a 5-fold compound solution to a 384-well plate;3. Adding 10 μL of a 2.5-fold kinase solution to incubate for 10 min;4. Then adding 10 μL of a 2.5-fold peptide solution, and reacting at 28° C. for 1 h; and5. Finally, adding 25 μL of stop buffer to terminate the reaction, and reading the data with Caliper.6. Curve fitting to obtain an IC50 value.The calculated inhibition ratio (%)=(the maximum conversion rate−the conversion rate)/(the maximum conversion rate−the minimum conversion rate)×100The curve fitting was conducted with the Xlfit software to obtain IC50 values.
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChIKey: YXOLAZRVSSWPPT-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19139
Assay: Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in presence of [32p]-ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.46
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: RPMBYDYUVKEZJA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant GluN1/GluN2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glycine/glutamate-induced inward current at -70mV by two-electrode voltage clamp assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of AMPK alpha1/AMPKbeta1/AMPKgamma1 (unknown origin) using SAMS peptide as substrate incubated for 20 mins in presence of [gamma-32P]ATP by scintillation counter analysis
Measurement: EC50 = 70300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of AMPK alpha1/AMPKbeta1/AMPKgamma1 (unknown origin) using SAMS peptide as substrate incubated for 20 mins in presence of [gamma-32P]ATP by scintillation counter analysis
Measurement: EC50 = 70300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)OCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: SBSRSWCJPPISTE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against histamine H3 receptor from synaptosomes of rat cerebral cortex
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 281.4, ALogP 3.28, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): CCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O
InChIKey: LAQQWJARJKOYJJ-PBDJWPIDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 568.7, ALogP 2.29, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O
InChIKey: FWJFNXPZKLJJSG-QYZOEREBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 554.67, ALogP 2.05, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): CCCN(CCC)C(=O)CC1c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1
InChIKey: MGBJMRGOZHRJIU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral benzodiazepine receptor( PBR).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.96, ALogP 5.63, HBA 3, HBD 0, PSA 53.51, QED 0.48
Compound (SMILES): CCCN(CCC)C(=O)CC1c2ncccc2C(=O)N1c1ccc(Cl)cc1
InChIKey: PUWGFVBQSMPKQO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral benzodiazepine receptor( PBR).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.9, ALogP 4.48, HBA 3, HBD 0, PSA 53.51, QED 0.71
Compound (SMILES): CCCN(CCC)C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1
InChIKey: NXVPVFGSKVBDIO-CJLVFECKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral benzodiazepine receptor( PBR).
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.94, ALogP 5.54, HBA 3, HBD 0, PSA 53.51, QED 0.48
Compound (SMILES): O=C(O)C[C@@H](c1cnc2ccccc2c1)N1CC[C@H](CCCc2ccc3c(n2)NCCC3)C1=O
InChIKey: ILIAIJBQDWEDLF-CYFREDJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-labeled nonpeptide from purified recombinant human alphaV-beta3 integrin
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 458.56, ALogP 4.38, HBA 5, HBD 2, PSA 95.42, QED 0.52
Compound (SMILES): O=C(O)C[C@@H](c1cnc2ccccc2c1)N1CC[C@@H](CCCc2ccc3c(n2)NCCC3)C1=O
InChIKey: ILIAIJBQDWEDLF-DVECYGJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-labeled nonpeptide from purified recombinant human alphaV-beta3 integrin
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 458.56, ALogP 4.38, HBA 5, HBD 2, PSA 95.42, QED 0.52
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1
InChIKey: VUMYYEKTFQKNCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.87, ALogP 3.8, HBA 4, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: OCTLSCSKMRIVRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.9, ALogP 4.89, HBA 3, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccc3ccccc3c2)CC1
InChIKey: RKUHAGWRZCTYQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.48, ALogP 4.24, HBA 4, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIKey: CARCDRPCYDODFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 375.45, ALogP 3.06, HBA 7, HBD 0, PSA 75.92, QED 0.42
Compound (SMILES): Clc1ccc(N2CCN(CCC(Oc3ccc4c(c3)OCO4)c3ccccc3)CC2)cc1
InChIKey: PZUUCLCSQURJFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 450.97, ALogP 5.4, HBA 5, HBD 0, PSA 34.17, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(OC(CCN2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2)cc1
InChIKey: SMCJVPYCSOVUNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.95, ALogP 6.69, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: JGMPATNFPYRSGK-ZIEPZQJASA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibitory activity against SH2 domain of SH-PTP2 (N-terminal) binding
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1198.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: HGKFNCWKYBBMNF-ZIEPZQJASA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibitory activity against SH2 domain of SH-PTP2 (N-terminal) binding
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1220.34
Compound (SMILES): CC(C)(C)CNC(=O)OCCCc1c[nH]cn1.O.O=C(O)C(=O)O
InChIKey: WNONKFHXPIUYQR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against histamine H3 receptor from synaptosomes of rat cerebral cortex
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 239.32, ALogP 2.11, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CO/N=C(\C#N)[C@H]1CN2CCC1CC2
InChIKey: IQWCBYSUUOFOMF-QTLFRQQHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro affinity against human Muscarinic acetylcholine receptor M1 using quinuclidynyl benzylate (QNB)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 193.25, ALogP 0.85, HBA 4, HBD 0, PSA 48.62, QED 0.48
Compound (SMILES): CCCCN(C)C(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: DZTDVSYVBZTGEP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 388.47, ALogP 5.56, HBA 4, HBD 0, PSA 43.7, QED 0.57
Compound (SMILES): O=C1c2c(Cl)ccc(Cl)c2C(=O)N1CCNC(=S)Nc1ccc(Cl)cn1
InChIKey: VCFANMMZFZDTIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.72, ALogP 3.62, HBA 4, HBD 2, PSA 74.33, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(N)=O)NC(C)=O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: XFENFMVKZHIRIB-STPLCBLJSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of binding to Growth factor receptor bound protein 2 SH2 domain
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 871.84, ALogP -3.57, HBA 12, HBD 12, PSA 407.93, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: MLXDZUPLRMQSLF-XXRCQXABSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: The binding affinity towards Gonadotropin-releasing hormone receptor
Measurement: Kd = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1415.07
Compound (SMILES): Nc1ncc(Cc2ccccc2F)c(N)n1
InChIKey: ZGMDMUUMSFQKMH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibition of chicken liver Dihydrofolate reductase (dihydrofolate reductase)
Measurement: Ki = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 218.24, ALogP 1.37, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): COc1cc(Cl)ccc1N1CCN(CCC(=O)c2cc(C)sc2C)CC1
InChIKey: PMOAAZYLLIDTKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.95, ALogP 4.42, HBA 5, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CCN(C)C(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: FZFQDYVKBSLZNR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 360.41, ALogP 4.78, HBA 4, HBD 0, PSA 43.7, QED 0.67
Compound (SMILES): Cc1cc(C(=O)CCN2CCN(c3cccc4ccccc34)CC2)c(C)s1
InChIKey: DLIRLZHKNRWFNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 378.54, ALogP 4.91, HBA 4, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CCCNC(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: SKHDFAYJEGIIBI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 360.41, ALogP 4.83, HBA 4, HBD 1, PSA 52.49, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2cc(C)sc2C)CC1
InChIKey: DBLLCGSZPIUYPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 358.51, ALogP 3.77, HBA 5, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): O=C(O)C[C@@H](c1ccc2c(c1)OCC2)N1CC[C@@H](CCCc2ccc3c(n2)NCCC3)C1=O
InChIKey: YWGKJZDMSJRNNY-KNQAVFIVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-labeled nonpeptide from purified recombinant human alphaV-beta3 integrin
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 449.55, ALogP 3.76, HBA 5, HBD 2, PSA 91.76, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](COC1OC(C)C(O)C(O)C1O)C(=O)N[C@@H](CCC(=O)OC)C(=O)NC
InChIKey: YZYMKLFOYJECDC-MVTHNEGNSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of Selectin P binding
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 842.21, ALogP 7.3, HBA 10, HBD 6, PSA 192.75, QED 0.03
Compound (SMILES): Cc1cc2nn(CC/N=C(\S)Nc3ccc(Br)cn3)nc2cc1C
InChIKey: VHHBIUGQQVIUQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 405.33, ALogP 3.6, HBA 5, HBD 2, PSA 67.99, QED 0.4
Compound (SMILES): S=C(NCCn1nc2ccccc2n1)Nc1ccc(Br)cn1
InChIKey: OAGVOXBBBCESFK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.27, ALogP 2.58, HBA 5, HBD 2, PSA 67.66, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CC/N=C(\S)Nc3ccc(Br)cn3)c2c1
InChIKey: ZEJLSIOKNOUHSH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 405.32, ALogP 4.27, HBA 3, HBD 3, PSA 62.3, QED 0.34
Compound (SMILES): Cc1ccc(CNCC2CCc3ccc(NS(C)(=O)=O)cc3O2)cc1.O=C(O)C(=O)O
InChIKey: LDFZGDKKDIZMIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 360.48, ALogP 2.85, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): O=C(O)Cn1cc(C(=O)c2ccccc2)c2ccccc21
InChIKey: ABRIIGBCLCUGJQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 279.3, ALogP 2.96, HBA 3, HBD 1, PSA 59.3, QED 0.75
Compound (SMILES): CC(C)=CCN(C[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCCC1)c1ccc(OCc2ccccc2)cc1
InChIKey: YZUXQPDEZZNVOJ-IUDBTDONSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR32 human neuroblastoma cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 562.8, ALogP 6.54, HBA 4, HBD 2, PSA 73.91, QED 0.27
Compound (SMILES): CC(C)=CCN(CC(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCCC1)c1ccc(OCc2ccccc2)cc1
InChIKey: FPNXXMXRCAXJCW-YTTGMZPUSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR32 human neuroblastoma cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 576.83, ALogP 6.93, HBA 4, HBD 2, PSA 73.91, QED 0.25
Compound (SMILES): O=C(N[C@@H]1CC[C@H]2C[C@H](N3CCN(c4ccccn4)CC3)CC[C@@H]2C1)c1ccccc1
InChIKey: OVQXIVRARLGKOO-UEQSERJNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine D2 receptor from rat striatal membranes, using [3H]- spiperone as radioligand
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 418.59, ALogP 3.97, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): O=C(N[C@@H]1CC[C@H]2C[C@@H](N3CCN(c4ccccn4)CC3)CC[C@@H]2C1)c1ccccc1
InChIKey: OVQXIVRARLGKOO-QPXUXIHVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine D2 receptor from rat striatal membranes, using [3H]- spiperone as radioligand
Measurement: IC50 = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 418.59, ALogP 3.97, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): Nc1ncc(Cc2ccccc2Br)c(N)n1
InChIKey: ANSNOKLYTAOIQJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibition of chicken liver Dihydrofolate reductase (dihydrofolate reductase)
Measurement: Ki = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 279.14, ALogP 1.99, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): COCc1ccccc1Cc1cnc(N)nc1N
InChIKey: XFUNKGSOGJBGBX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibition of chicken liver Dihydrofolate reductase (dihydrofolate reductase)
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.3, ALogP 1.38, HBA 5, HBD 2, PSA 87.05, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2cccs2)CC1
InChIKey: LITPRQCZKYZWLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 330.45, ALogP 3.15, HBA 5, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): Cc1ccccc1Cc1cnc(N)nc1N
InChIKey: VRTCFOPMHZILGL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibition of chicken liver Dihydrofolate reductase (dihydrofolate reductase)
Measurement: Ki = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 214.27, ALogP 1.54, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): Cc1cc(C(=O)CCN2CCN(c3ccccc3O)CC2)c(C)s1
InChIKey: YSLWZIPXUKUGDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 344.48, ALogP 3.47, HBA 5, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCCN(CCC)C(=O)/C=C1\c2ncccc2C(=O)N1c1ccc(Cl)cc1
InChIKey: QXRYSBDDBRGKOJ-NBVRZTHBSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral benzodiazepine receptor( PBR).
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 383.88, ALogP 4.38, HBA 3, HBD 0, PSA 53.51, QED 0.7
Compound (SMILES): CCCN(CCC)C(=O)CC1=C(c2ccc(Cl)cc2)NC2C=CC(Cl)=CN12
InChIKey: FHXPNORUCCBOCX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral benzodiazepine receptor( PBR).
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 406.36, ALogP 4.93, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): CC(=O)NCCc1ccc(O)c(O)c1
InChIKey: OFSAJYZMIPNPHE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 195.22, ALogP 0.78, HBA 3, HBD 3, PSA 69.56, QED 0.62
Compound (SMILES): CCN(CC)C(=O)OC1=C(c2cc(F)cc(F)c2)Oc2ccccc2-n2cccc21
InChIKey: XDRUQYFWOPHNQC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 410.42, ALogP 5.45, HBA 4, HBD 0, PSA 43.7, QED 0.57
Compound (SMILES): CCN(CC)C(=O)OC1=C(c2cccs2)Oc2ccccc2-n2cccc21
InChIKey: WVJNVJIBFYNKRF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 380.47, ALogP 5.24, HBA 5, HBD 0, PSA 43.7, QED 0.62
Compound (SMILES): CCN(Cc1ccccc1)C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1
InChIKey: OWMPDKILHXPMPQ-KOEQRZSOSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral benzodiazepine receptor( PBR).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.96, ALogP 5.94, HBA 3, HBD 0, PSA 53.51, QED 0.34
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc(CNCC2CCc3ccc(O)cc3O2)cc1
InChIKey: BQXSZWOFZDBFBR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 285.34, ALogP 2.58, HBA 4, HBD 3, PSA 61.72, QED 0.81
Compound (SMILES): Nc1cccc(OCCCNCC2COc3ccc(O)cc3O2)c1
InChIKey: XQRSLRUXPXVCRY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the agonist [3H]quinpirole to label the high affinity state (D2 high)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 330.38, ALogP 2.17, HBA 6, HBD 3, PSA 85.97, QED 0.53
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccccn3)CC2)CC1)c1ccccc1
InChIKey: MNTHFSDLZXHALL-AQYVVDRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine D2 receptor from rat striatal membranes, using [3H]- spiperone as radioligand
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 392.55, ALogP 3.58, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): Oc1ccc(CC(c2ccc(O)cc2)C(F)(F)C(F)(F)F)cc1
InChIKey: GIUJCBHHSDJLCS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 332.27, ALogP 4.62, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): Oc1ccc(CC(c2ccc(O)cc2)C(F)(F)F)cc1
InChIKey: FGHONHDQVXCIHF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 282.26, ALogP 3.99, HBA 2, HBD 2, PSA 40.46, QED 0.89
Compound (SMILES): C#CC(c1ccc(O)cc1)C(C#C)c1ccc(O)cc1
InChIKey: SNPIZVSBDKYJEJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional potency (EC50) at Human estrogen receptor alpha
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 262.31, ALogP 3.23, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): c1ccc(C(c2ccccc2)n2ccnc2)cc1
InChIKey: MAZMHPQDNYKCOI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 234.3, ALogP 3.52, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CCOc1ccc(F)c(CC/N=C(\S)Nc2nc(C(F)(F)F)cs2)c1Cl
InChIKey: LZVOJINPOXPCMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 427.88, ALogP 5.29, HBA 4, HBD 2, PSA 46.51, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)n2ccnc2)cc1
InChIKey: YDEDTTNPPLIECO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 39.99 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.3, ALogP 3.34, HBA 6, HBD 0, PSA 104.1, QED 0.53