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Compound Detail

CHEMBL3735927

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COC1(CN(C)C)CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3735927
Phase Preclinical
Structure Type MOL
InChI Key IBVWYYCFTLKCAL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
3.40
ALogP
9
HBA
1
HBD
84.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H34N8O
MW 438.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.10

Activity Summary

Ki 1 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Ki 6.31 6.31 492.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Ki = 492.0 nM 6.31 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 1
26455919 10.1021/acs.jmedchem.5b01412 No relevant target 1

Data from ChEMBL 36 via Core Engine