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Compound Detail

CHEMBL5786982

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CC(C)N1CC2(CN(c3ccc4ncnc(Nc5cccc(Cl)c5F)c4c3)C(=O)O2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5786982
Phase Preclinical
Structure Type MOL
InChI Key PTUDWZSHNAKRSN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

441.9
MW (Da)
4.59
ALogP
6
HBA
1
HBD
70.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClFN5O2
MW 441.89
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.30

Activity Summary

IC50 2 meas. best 9.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.94 9.74 0.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.114 nM 9.94 Kinase Assay: Buffer formulation: a buffer consisted of 50 mM HEPES (pH 7.5), 0.... -
Epidermal growth factor receptor IC50 = 0.29 nM 9.54 Kinase Assay: Buffer formulation: a buffer consisted of 50 mM HEPES (pH 7.5), 0.... -

Data from ChEMBL 36 via Core Engine