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Compound Detail

CHEMBL5181628

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COc1cc(N(C)CCN(C)C)c(NC(=O)c2cnccn2)cc1Nc1nc(-c2cn(C)c3ccccc23)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5181628
Phase Preclinical
Structure Type MOL
InChI Key KJFWKHWCXNGUQR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

601.7
MW (Da)
5.58
ALogP
10
HBA
2
HBD
113.3
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H35N9O2
MW 601.72
Aromatic Rings 6
Heavy Atoms 45
NP-Likeness -1.36

Activity Summary

IC50 2 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.99 4.99 10130.0 1
NCI-H1975
CHEMBL614348
 IC50 4.79 4.79 16340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 10130.0 nM 4.99 Antiproliferative activity against human A549 cells assessed as cell viability a... 35696862
NCI-H1975 IC50 = 16340.0 nM 4.79 Antiproliferative activity against human H1975 cells assessed as cell viability ... 35696862

Literature References

PubMed DOI Target Context # Activities
35696862 10.1016/j.ejmech.2022.114492 Epidermal growth factor receptor 1
35696862 10.1016/j.ejmech.2022.114492 A549 1
35696862 10.1016/j.ejmech.2022.114492 NCI-H1975 1

Data from ChEMBL 36 via Core Engine