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Compound Detail

CHEMBL3735559

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Cc1nc2cnc(Nc3ccnc(/C=C/C(C)(C)C(N)=O)n3)cc2n1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3735559
Phase Preclinical
Structure Type MOL
InChI Key CTUOWUBSEUXLDY-SOFGYWHQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
3.38
ALogP
7
HBA
2
HBD
111.6
PSA (Ų)
0.68
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 C20H25N7O
MW 379.47
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.85

Activity Summary

Ki 1 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Ki 6.71 6.71 196.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Ki = 196.0 nM 6.71 Inhibition of human EGFR T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 ... 26455919

Literature References

PubMed DOI Target Context # Activities
26455919 10.1021/acs.jmedchem.5b01412 Epidermal growth factor receptor 2
26455919 10.1021/acs.jmedchem.5b01412 No relevant target 1
26455919 10.1021/acs.jmedchem.5b01412 Liver microsome 1
26455919 10.1021/acs.jmedchem.5b01412 Hepatocyte 1

Data from ChEMBL 36 via Core Engine