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Compound Detail

CHEMBL1643971

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C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3OC)ncc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1643971
Phase Preclinical
Structure Type MOL
InChI Key SGYVANQNHBGWFO-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

481.9
MW (Da)
4.64
ALogP
8
HBA
2
HBD
97.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24ClN5O4
MW 481.94
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.65

Activity Summary

IC50 8 meas. best 8.26
EC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.26 7.9163 5.5 8
PC-9
CHEMBL614102
 EC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 5.5 nM 8.26 Omnia Assay: Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T7... -
Epidermal growth factor receptor IC50 = 5.5 nM 8.26 Omnia Assay: Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T7... -
Epidermal growth factor receptor IC50 = 5.5 nM 8.26 Omnia Assay Protocol for Potency Assessment Against EGFR (WT) and EGFR (T790M/L8... -
Epidermal growth factor receptor IC50 = 5.5 nM 8.26 Omnia Assay Protocol for Potency Assessment Against EGFR (WT) and EGFR (T790M/L8... -
Epidermal growth factor receptor IC50 = 20.0 nM 7.7 Omnia Assay: Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T7... -
Epidermal growth factor receptor IC50 = 20.0 nM 7.7 Omnia Assay Protocol for Potency Assessment Against EGFR (WT) and EGFR (T790M/L8... -
Epidermal growth factor receptor IC50 = 20.0 nM 7.7 Omnia Assay Protocol for Potency Assessment Against EGFR (WT) and EGFR (T790M/L8... -
Epidermal growth factor receptor IC50 = 65.0 nM 7.19 Omnia Assay: Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T7... -
PC-9 EC50 = 150.0 nM 6.82 Antiproliferative activity against growth-resistant human PC9 cells expressing E... 21208802

Literature References

PubMed DOI Target Context # Activities
21208802 10.1016/j.bmcl.2010.12.036 PC-9 2

Data from ChEMBL 36 via Core Engine