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Compound Detail

CHEMBL4209368

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C=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4209368
Phase Preclinical
Structure Type MOL
InChI Key SJHPNQOMRBXBFI-CYBMUJFWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
2.08
ALogP
9
HBA
2
HBD
105.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25N9O
MW 395.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.64

Activity Summary

Ki 1 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Ki 6.98 6.98 105.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Ki = 105.0 nM 6.98 Inhibition of EGFR T790M/L858R double mutant (unknown origin) 28287730

Literature References

PubMed DOI Target Context # Activities
28287730 10.1021/acs.jmedchem.6b01894 No relevant target 1
28287730 10.1021/acs.jmedchem.6b01894 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine