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Compound Detail

CHEMBL3237929

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

Basic Information

ChEMBL ID CHEMBL3237929
Phase Preclinical
Structure Type MOL
InChI Key MHHOXOROYCKYPG-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

540.1
MW (Da)
4.32
ALogP
9
HBA
2
HBD
95.1
PSA (Ų)
0.39
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 C27H34ClN7O3
MW 540.07
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.78

Activity Summary

IC50 9 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 6.81 6.81 156.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.74 6.3433 184.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.58 6.395 266.0 2
A-431
CHEMBL614069
 IC50 6.26 6.26 545.0 1
A549
CHEMBL392
 IC50 6.04 6.04 923.0 1
ADMET
CHEMBL612558
 IC50 5.94 5.94 1143.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 156.0 nM 6.81 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 24607591
Epidermal growth factor receptor IC50 = 184.0 nM 6.74 Inhibition of EGFR L858R/T790M mutant (unknown origin) after 1.5 hr by FRET-base... 24607591
NON-PROTEIN TARGET IC50 = 266.0 nM 6.58 Antiproliferative activity against gefitinib-sensitive human HCC827 cells bearin... 24607591
A-431 IC50 = 545.0 nM 6.26 Antiproliferative activity against human A431 cells overexpressing WT EGFR after... 24607591
NON-PROTEIN TARGET IC50 = 615.0 nM 6.21 Antiproliferative activity against human BEAS2B cells after 72 hrs by MTT assay 24607591
Epidermal growth factor receptor IC50 = 638.0 nM 6.2 Inhibition of EGFR (unknown origin) after 1.5 hr by FRET-based Z-lyte assay 24607591
Epidermal growth factor receptor IC50 = 804.0 nM 6.09 Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hr by FRET-based Z-ly... 24607591
A549 IC50 = 923.0 nM 6.04 Antiproliferative activity against k-RAS dependent human A549 cells overexpressi... 24607591
ADMET IC50 = 1143.0 nM 5.94 Antiproliferative activity against human 16HBE 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