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Compound Detail

CHEMBL5440904

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COc1cc2ncnc(Nc3cccc(NC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)c3)c2cc1OCCCN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5440904
Phase Preclinical
Structure Type MOL
InChI Key FDHXSTIWCWHUSN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

658.8
MW (Da)
5.82
ALogP
9
HBA
2
HBD
118.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H38N6O5
MW 658.76
Aromatic Rings 5
Heavy Atoms 49
NP-Likeness -1.18

Activity Summary

IC50 2 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.04 5.04 9060.0 1
NCI-H1975
CHEMBL614348
 IC50 5.03 5.03 9320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 9060.0 nM 5.04 Inhibition of EGFR L858R/T790M/C797S triple mutant in mouse BaF3 cells assessed ... 37952262
NCI-H1975 IC50 = 9320.0 nM 5.03 Anticancer activity against human NCI-H1975 cells assessed as cell growth inhibi... 37952262

Literature References

PubMed DOI Target Context # Activities
37952262 10.1016/j.bmc.2023.117534 Unchecked 1
37952262 10.1016/j.bmc.2023.117534 NCI-H1975 1

Data from ChEMBL 36 via Core Engine