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Compound Detail

CHEMBL3237937

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COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(CCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)CC3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237937
Phase Preclinical
Structure Type MOL
InChI Key UZLAZBPSXWZCAF-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

849.4
MW (Da)
3.91
ALogP
16
HBA
2
HBD
194.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H45ClN10O8S
MW 849.37
Aromatic Rings 5
Heavy Atoms 59
NP-Likeness -1.60

Activity Summary

IC50 9 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 6.97 6.97 108.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.89 6.18 130.0 2
Epidermal growth factor receptor
CHEMBL203
 IC50 6.7 6.62 201.0 3
ADMET
CHEMBL612558
 IC50 5.54 5.54 2876.0 1
A-431
CHEMBL614069
 IC50 5.35 5.35 4469.0 1
A549
CHEMBL392
 IC50 5.08 5.08 8251.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 108.0 nM 6.97 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 24607591
NON-PROTEIN TARGET IC50 = 130.0 nM 6.89 Antiproliferative activity against gefitinib-sensitive human HCC827 cells bearin... 24607591
Epidermal growth factor receptor IC50 = 201.0 nM 6.7 Inhibition of EGFR (unknown origin) after 1.5 hr by FRET-based Z-lyte assay 24607591
Epidermal growth factor receptor IC50 = 262.0 nM 6.58 Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hr by FRET-based Z-ly... 24607591
Epidermal growth factor receptor IC50 = 263.0 nM 6.58 Inhibition of EGFR L858R/T790M mutant (unknown origin) after 1.5 hr by FRET-base... 24607591
ADMET IC50 = 2876.0 nM 5.54 Antiproliferative activity against human 16HBE cells after 72 hrs by MTT assay 24607591
NON-PROTEIN TARGET IC50 = 3368.0 nM 5.47 Antiproliferative activity against human BEAS2B cells after 72 hrs by MTT assay 24607591
A-431 IC50 = 4469.0 nM 5.35 Antiproliferative activity against human A431 cells overexpressing WT EGFR after... 24607591
A549 IC50 = 8251.0 nM 5.08 Antiproliferative activity against k-RAS dependent human A549 cells overexpressi... 24607591

Literature References

PubMed DOI Target Context # Activities
24607591 10.1016/j.ejmech.2014.02.032 Epidermal growth factor receptor 6
24607591 10.1016/j.ejmech.2014.02.032 NCI-H1975 3
24607591 10.1016/j.ejmech.2014.02.032 NON-PROTEIN TARGET 3
24607591 10.1016/j.ejmech.2014.02.032 ADMET 2
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 RAC-alpha serine/threonine-protein kinase 1
24607591 10.1016/j.ejmech.2014.02.032 Unchecked 1

Data from ChEMBL 36 via Core Engine