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Compound Detail

CHEMBL4206288

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CN1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4206288
Phase Preclinical
Structure Type MOL
InChI Key NZHWCKUCRNYHBJ-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

497.6
MW (Da)
3.50
ALogP
10
HBA
2
HBD
94.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N9O
MW 497.61
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.50

Activity Summary

IC50 7 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.68 7.8675 2.1 4
HCC827
CHEMBL4296422
 IC50 6.7 6.7 200.0 1
A549
CHEMBL392
 IC50 5.99 5.99 1020.0 1
NCI-H1975
CHEMBL614348
 IC50 5.89 5.89 1280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 2.1 nM 8.68 Inhibition of wild type EGFR L858R mutant (unknown origin) using Poly (Glu, Tyr)... 29466773
Epidermal growth factor receptor IC50 = 5.4 nM 8.27 Inhibition of wild type EGFR (unknown origin) using Poly (Glu, Tyr) as substrate... 29466773
Epidermal growth factor receptor IC50 = 53.2 nM 7.27 Inhibition of wild type EGFR L858R/T790M double mutant (unknown origin) using Po... 29466773
Epidermal growth factor receptor IC50 = 56.2 nM 7.25 Inhibition of wild type EGFR L858R/T790M/C797S mutant (unknown origin) using Pol... 29466773
HCC827 IC50 = 200.0 nM 6.7 Antiproliferative activity against human HCC827 cells harboring EGFR E746-A750 d... 29466773
A549 IC50 = 1020.0 nM 5.99 Antiproliferative activity against human A549 cells harboring wild type EGFR aft... 29466773
NCI-H1975 IC50 = 1280.0 nM 5.89 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 29466773

Literature References

PubMed DOI Target Context # Activities
29466773 10.1016/j.ejmech.2018.02.051 Epidermal growth factor receptor 4
29466773 10.1016/j.ejmech.2018.02.051 HCC827 1
29466773 10.1016/j.ejmech.2018.02.051 NCI-H1975 1
29466773 10.1016/j.ejmech.2018.02.051 A549 1

Data from ChEMBL 36 via Core Engine