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Compound Detail

CHEMBL3237932

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COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCCCC3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237932
Phase Preclinical
Structure Type MOL
InChI Key SQVQPFVHUAQBBA-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

580.1
MW (Da)
5.24
ALogP
9
HBA
2
HBD
95.1
PSA (Ų)
0.33
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38ClN7O3
MW 580.13
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.81

Activity Summary

IC50 9 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 6.75 6.75 178.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.47 6.455 337.0 2
A-431
CHEMBL614069
 IC50 6.39 6.39 410.0 1
ADMET
CHEMBL612558
 IC50 6.01 6.01 970.0 1
A549
CHEMBL392
 IC50 5.95 5.95 1119.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 5.66 5.3333 2177.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 178.0 nM 6.75 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 24607591
NON-PROTEIN TARGET IC50 = 337.0 nM 6.47 Antiproliferative activity against gefitinib-sensitive human HCC827 cells bearin... 24607591
NON-PROTEIN TARGET IC50 = 365.0 nM 6.44 Antiproliferative activity against human BEAS2B cells after 72 hrs by MTT assay 24607591
A-431 IC50 = 410.0 nM 6.39 Antiproliferative activity against human A431 cells overexpressing WT EGFR after... 24607591
ADMET IC50 = 970.0 nM 6.01 Antiproliferative activity against human 16HBE cells after 72 hrs by MTT assay 24607591
A549 IC50 = 1119.0 nM 5.95 Antiproliferative activity against k-RAS dependent human A549 cells overexpressi... 24607591
Epidermal growth factor receptor IC50 = 2177.0 nM 5.66 Inhibition of EGFR L858R/T790M mutant (unknown origin) after 1.5 hr by FRET-base... 24607591
Epidermal growth factor receptor IC50 = 4527.0 nM 5.34 Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hr by FRET-based Z-ly... 24607591
Epidermal growth factor receptor IC50 = 10000.0 nM 5.0 Inhibition of EGFR (unknown origin) after 1.5 hr by FRET-based Z-lyte 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