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Compound Detail

CHEMBL604094

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O=C(CCCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL604094
Phase Preclinical
Structure Type MOL
InChI Key DGORACVWOLFYBN-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

432.9
MW (Da)
5.00
ALogP
6
HBA
3
HBD
96.4
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22ClFN4O3
MW 432.88
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.31

Activity Summary

IC50 13 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 8.36 8.36 4.4 2
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.36 7.24 43.5 3
Epidermal growth factor receptor
CHEMBL203
 IC50 7.08 7.08 84.2 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.0 6.8333 100.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 4.4 nM 8.36 Inhibition of HDAC in human HeLa cell nuclear extract 20143778
Histone deacetylase IC50 = 4.4 nM 8.36 Inhibition of HDAC (unknown origin) 33077264
Receptor tyrosine-protein kinase erbB-2 IC50 = 43.5 nM 7.36 Inhibition of HER2 20143778
Receptor tyrosine-protein kinase erbB-2 IC50 = 43.5 nM 7.36 Inhibition of HER2 (unknown origin) 33077264
Epidermal growth factor receptor IC50 = 84.2 nM 7.08 Inhibition of EGFR 20143778
Epidermal growth factor receptor IC50 = 84.2 nM 7.08 Inhibition of EGFR (unknown origin) 33077264
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 = 100.0 nM 7.0 Cytotoxicity against human HCT116 cells assessed as growth inhibition by measuri... -
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Cytotoxicity against human BxPC3 cells assessed as growth inhibition by measurin... -
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Cytotoxicity against human CFPAC cells assessed as growth inhibition by measurin... -
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Cytotoxicity against human MIAPaCa2 cells assessed as growth inhibition by measu... -
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Cytotoxicity against human PANC1 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... -

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
33077264 10.1016/j.ejmech.2020.112904 Histone deacetylase 1
33077264 10.1016/j.ejmech.2020.112904 Epidermal growth factor receptor 1
33077264 10.1016/j.ejmech.2020.112904 Receptor tyrosine-protein kinase erbB-2 1

Data from ChEMBL 36 via Core Engine