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Compound Detail

CHEMBL4206716

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CN1CCN(c2ccc(Nc3cc4c(N5CCCCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4206716
Phase Preclinical
Structure Type MOL
InChI Key KZEXEUUUKZMMBT-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

495.6
MW (Da)
4.65
ALogP
9
HBA
2
HBD
85.3
PSA (Ų)
0.40
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 C28H33N9
MW 495.64
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.37

Activity Summary

IC50 7 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.96 8.2275 1.1 4
HCC827
CHEMBL4296422
 IC50 6.57 6.57 270.0 1
A549
CHEMBL392
 IC50 5.88 5.88 1330.0 1
NCI-H1975
CHEMBL614348
 IC50 5.69 5.69 2050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 1.1 nM 8.96 Inhibition of wild type EGFR (unknown origin) using Poly (Glu, Tyr) as substrate... 29466773
Epidermal growth factor receptor IC50 = 1.1 nM 8.96 Inhibition of wild type EGFR L858R mutant (unknown origin) using Poly (Glu, Tyr)... 29466773
Epidermal growth factor receptor IC50 = 23.0 nM 7.64 Inhibition of wild type EGFR L858R/T790M/C797S mutant (unknown origin) using Pol... 29466773
Epidermal growth factor receptor IC50 = 45.0 nM 7.35 Inhibition of wild type EGFR L858R/T790M double mutant (unknown origin) using Po... 29466773
HCC827 IC50 = 270.0 nM 6.57 Antiproliferative activity against human HCC827 cells harboring EGFR E746-A750 d... 29466773
A549 IC50 = 1330.0 nM 5.88 Antiproliferative activity against human A549 cells harboring wild type EGFR aft... 29466773
NCI-H1975 IC50 = 2050.0 nM 5.69 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 NCI-H1975 1
29466773 10.1016/j.ejmech.2018.02.051 HCC827 1
29466773 10.1016/j.ejmech.2018.02.051 A549 1

Data from ChEMBL 36 via Core Engine