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Compound Detail

CHEMBL4649261

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COc1cc(N(C)CCN(C)C)ccc1Nc1nccc(-c2cn(CCCO)c3ccccc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4649261
Phase Preclinical
Structure Type MOL
InChI Key NXVBLFLXCQUOFT-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
4.23
ALogP
8
HBA
2
HBD
78.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N6O2
MW 474.61
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.43

Activity Summary

IC50 10 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.07 7.2329 8.5 7
BaF3
CHEMBL614524
 IC50 5.07 5.07 8510.0 1
NCI-H1975
CHEMBL614348
 IC50 4.79 4.79 16180.0 1
A-431
CHEMBL614069
 IC50 4.69 4.69 20480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 8.5 nM 8.07 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) 34323489
Epidermal growth factor receptor IC50 = 15.3 nM 7.82 Inhibition of EGFR 19D/T790M/C797S mutant (unknown origin) by ELISA 32631532
Epidermal growth factor receptor IC50 = 15.3 nM 7.82 Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) 34323489
Epidermal growth factor receptor IC50 = 156.6 nM 6.8 Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA 32631532
Epidermal growth factor receptor IC50 = 156.6 nM 6.8 Inhibition of EGFR L858R/T790M double mutant (unknown origin) 34323489
Epidermal growth factor receptor IC50 = 218.3 nM 6.66 Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA 32631532
Epidermal growth factor receptor IC50 = 218.3 nM 6.66 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) 34323489
BaF3 IC50 = 8510.0 nM 5.07 Antiproliferative activity against mouse BAF3 cells harboring EGFR 19D/T790M/C79... 32631532
NCI-H1975 IC50 = 16180.0 nM 4.79 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 32631532
A-431 IC50 = 20480.0 nM 4.69 Antiproliferative activity against human A431 cells overexpressing EGFR assessed... 32631532

Literature References

PubMed DOI Target Context # Activities
32631532 10.1016/j.bmcl.2020.127327 BaF3 24
32631532 10.1016/j.bmcl.2020.127327 Epidermal growth factor receptor 7
34323489 10.1021/acs.jmedchem.1c00876 Epidermal growth factor receptor 5
32631532 10.1016/j.bmcl.2020.127327 Unchecked 2
32631532 10.1016/j.bmcl.2020.127327 A-431 1
32631532 10.1016/j.bmcl.2020.127327 NCI-H1975 1

Data from ChEMBL 36 via Core Engine