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Compound Detail

CHEMBL5427645

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COc1cc2ncnc(NNc3ccc(NC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)cc3)c2cc1OCCCN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5427645
Phase Preclinical
Structure Type MOL
InChI Key ZYRGYUQLGPMNMQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

673.8
MW (Da)
5.51
ALogP
10
HBA
3
HBD
130.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H39N7O5
MW 673.77
Aromatic Rings 5
Heavy Atoms 50
NP-Likeness -1.10

Activity Summary

IC50 2 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 5.29 5.29 5130.0 1
Unchecked
CHEMBL612545
 IC50 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 5130.0 nM 5.29 Anticancer activity against human NCI-H1975 cells assessed as cell growth inhibi... 37952262
Unchecked IC50 = 7800.0 nM 5.11 Inhibition of EGFR L858R/T790M/C797S triple mutant in mouse BaF3 cells assessed ... 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