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Compound Detail

CHEMBL3237935

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CCOC(=O)N1CCN(CCC(=O)Nc2cccc(Oc3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3Cl)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237935
Phase Preclinical
Structure Type MOL
InChI Key YSRRCEKEYXILID-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

653.2
MW (Da)
4.53
ALogP
11
HBA
2
HBD
124.6
PSA (Ų)
0.30
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H41ClN8O5
MW 653.18
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -1.85

Activity Summary

IC50 9 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 6.27 6.0167 537.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.05 5.645 883.0 2
NCI-H1975
CHEMBL614348
 IC50 5.8 5.8 1598.0 1
ADMET
CHEMBL612558
 IC50 5.43 5.43 3705.0 1
A-431
CHEMBL614069
 IC50 5.34 5.34 4534.0 1
A549
CHEMBL392
 IC50 5.28 5.28 5283.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 537.0 nM 6.27 Inhibition of EGFR L858R/T790M mutant (unknown origin) after 1.5 hr by FRET-base... 24607591
Epidermal growth factor receptor IC50 = 698.0 nM 6.16 Inhibition of EGFR (unknown origin) after 1.5 hr by FRET-based Z-lyte assay 24607591
NON-PROTEIN TARGET IC50 = 883.0 nM 6.05 Antiproliferative activity against gefitinib-sensitive human HCC827 cells bearin... 24607591
NCI-H1975 IC50 = 1598.0 nM 5.8 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 24607591
Epidermal growth factor receptor IC50 = 2385.0 nM 5.62 Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hr by FRET-based Z-ly... 24607591
ADMET IC50 = 3705.0 nM 5.43 Antiproliferative activity against human 16HBE cells after 72 hrs by MTT assay 24607591
A-431 IC50 = 4534.0 nM 5.34 Antiproliferative activity against human A431 cells overexpressing WT EGFR after... 24607591
A549 IC50 = 5283.0 nM 5.28 Antiproliferative activity against k-RAS dependent human A549 cells overexpressi... 24607591
NON-PROTEIN TARGET IC50 = 5779.0 nM 5.24 Antiproliferative activity against human BEAS2B cells after 72 hrs by MTT assay 24607591

Literature References

PubMed DOI Target Context # Activities
24607591 10.1016/j.ejmech.2014.02.032 Epidermal growth factor receptor 3
24607591 10.1016/j.ejmech.2014.02.032 NON-PROTEIN TARGET 2
24607591 10.1016/j.ejmech.2014.02.032 NCI-H1975 1
24607591 10.1016/j.ejmech.2014.02.032 A-431 1
24607591 10.1016/j.ejmech.2014.02.032 A549 1
24607591 10.1016/j.ejmech.2014.02.032 ADMET 1
24607591 10.1016/j.ejmech.2014.02.032 No relevant target 1

Data from ChEMBL 36 via Core Engine