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Compound Detail

CHEMBL3237931

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COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCCC3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237931
Phase Preclinical
Structure Type MOL
InChI Key MGXZPQRGFPHJNB-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

566.1
MW (Da)
4.85
ALogP
9
HBA
2
HBD
95.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H36ClN7O3
MW 566.11
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.85

Activity Summary

IC50 9 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.06 6.57 88.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.68 6.2 210.0 2
NCI-H1975
CHEMBL614348
 IC50 6.57 6.57 268.0 1
A-431
CHEMBL614069
 IC50 6.09 6.09 804.0 1
ADMET
CHEMBL612558
 IC50 5.95 5.95 1129.0 1
A549
CHEMBL392
 IC50 5.92 5.92 1213.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 88.0 nM 7.06 Inhibition of EGFR L858R/T790M mutant (unknown origin) after 1.5 hr by FRET-base... 24607591
NON-PROTEIN TARGET IC50 = 210.0 nM 6.68 Antiproliferative activity against gefitinib-sensitive human HCC827 cells bearin... 24607591
NCI-H1975 IC50 = 268.0 nM 6.57 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 24607591
Epidermal growth factor receptor IC50 = 427.0 nM 6.37 Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hr by FRET-based Z-ly... 24607591
Epidermal growth factor receptor IC50 = 525.0 nM 6.28 Inhibition of EGFR (unknown origin) after 1.5 hr by FRET-based Z-lyte assay 24607591
A-431 IC50 = 804.0 nM 6.09 Antiproliferative activity against human A431 cells overexpressing WT EGFR after... 24607591
ADMET IC50 = 1129.0 nM 5.95 Antiproliferative activity against human 16HBE cells after 72 hrs by MTT assay 24607591
A549 IC50 = 1213.0 nM 5.92 Antiproliferative activity against k-RAS dependent human A549 cells overexpressi... 24607591
NON-PROTEIN TARGET IC50 = 1888.0 nM 5.72 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

Data from ChEMBL 36 via Core Engine