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Compound Detail

CHEMBL597773

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COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCCCCC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL597773
Phase Preclinical
Structure Type MOL
InChI Key SNGQUXXOIHSAPK-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

489.9
MW (Da)
4.96
ALogP
7
HBA
4
HBD
125.5
PSA (Ų)
0.17
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25ClFN5O4
MW 489.94
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.31

Activity Summary

IC50 9 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.68 8.68 2.1 1
Histone deacetylase
CHEMBL2093865
 IC50 7.82 7.82 15.3 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.7 7.35 20.1 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.0 6.0 1000.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 2.1 nM 8.68 Inhibition of EGFR 20143778
Histone deacetylase IC50 = 15.3 nM 7.82 Inhibition of HDAC in human HeLa cell nuclear extract 20143778
Receptor tyrosine-protein kinase erbB-2 IC50 = 20.1 nM 7.7 Inhibition of HER2 20143778
Receptor tyrosine-protein kinase erbB-2 IC50 = 100.0 nM 7.0 Inhibition of N-terminal GST-tagged human HER2 (Lys676 to Val1255 residues) expr... -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human BxPC3 cells assessed as growth inhibition by measurin... -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human CFPAC cells assessed as growth inhibition by measurin... -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against HPAC cells assessed as growth inhibition by measuring ATP l... -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human MIAPaCa2 cells assessed as growth inhibition by measu... -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human PANC1 cells assessed as growth inhibition by measurin... -

Literature References

PubMed DOI Target Context # Activities
20143778 10.1021/jm901453q Histone deacetylase 1
20143778 10.1021/jm901453q Epidermal growth factor receptor 1
20143778 10.1021/jm901453q Receptor tyrosine-protein kinase erbB-2 1

Data from ChEMBL 36 via Core Engine