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Compound Detail

CHEMBL4294743

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CCC(=O)N[C@H]1CC[C@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4294743
Phase Preclinical
Structure Type MOL
InChI Key WVLWGBZNXIVAKC-YOCNBXQISA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

617.2
MW (Da)
5.72
ALogP
7
HBA
2
HBD
96.9
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H41ClN8O2
MW 617.20
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -1.50

Activity Summary

IC50 14 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.26 8.1263 5.5 8
A-431
CHEMBL614069
 IC50 6.57 6.57 270.0 1
NCI-H1975
CHEMBL614348
 IC50 6.51 6.51 310.0 1
BaF3
CHEMBL614524
 IC50 6.5 6.395 320.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 5.5 nM 8.26 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) 39143914
Epidermal growth factor receptor IC50 = 5.8 nM 8.24 Inhibition of recombinant human C-terminal His-tagged/N-terminal GST-tagged EGFR... 30429956
Epidermal growth factor receptor IC50 = 5.8 nM 8.24 Inhibition of human C-terminal His-tagged and N-terminal GST-tagged EGFR L858R/T... 31298540
Epidermal growth factor receptor IC50 = 5.8 nM 8.24 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in... 36417820
Epidermal growth factor receptor IC50 = 6.8 nM 8.17 Inhibition of EGFR (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after ... 30429956
Epidermal growth factor receptor IC50 = 6.8 nM 8.17 Inhibition of wild-type EGFR (unknown origin) using Poly(Glu,Tyr) 4:1 as substra... 31298540
Epidermal growth factor receptor IC50 = 6.8 nM 8.17 Inhibition of wild type EGFR (unknown origin) 39143914
Epidermal growth factor receptor IC50 = 30.5 nM 7.52 Inhibition of recombinant human EGFR T790M/L858R double mutant using poly (Glu,T... 30429956
A-431 IC50 = 270.0 nM 6.57 Antiproliferative activity against human A431 cells harboring wild type EGFR aft... 30429956
NCI-H1975 IC50 = 310.0 nM 6.51 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 30429956
BaF3 IC50 = 320.0 nM 6.5 Antiproliferative activity against mouse BAF3 cells harboring EGFR 19D/T790M/C79... 30429956
BaF3 IC50 = 320.0 nM 6.5 Inhibition of cell proliferation of mouse BaF3 cells expressing EGFR Del19/T790M... 36417820
BaF3 IC50 = 510.0 nM 6.29 Antiproliferative activity against mouse BAF3 cells harboring EGFR L858R/T790M/C... 30429956
BaF3 IC50 = 510.0 nM 6.29 Cytotoxicity against mouse BaF3 cells harboring EGFR L858R/T790M/C797S mutant as... 36417820

Literature References

PubMed DOI Target Context # Activities
30429956 10.1021/acsmedchemlett.8b00373 Epidermal growth factor receptor 5
30429956 10.1021/acsmedchemlett.8b00373 BaF3 3
30429956 10.1021/acsmedchemlett.8b00373 Mus musculus 2
31298540 10.1021/acs.jmedchem.9b00576 Epidermal growth factor receptor 2
39143914 10.1021/acs.jmedchem.4c00361 Epidermal growth factor receptor 2
36417820 10.1016/j.ejmech.2022.114900 BaF3 2
30429956 10.1021/acsmedchemlett.8b00373 NCI-H1975 1
30429956 10.1021/acsmedchemlett.8b00373 A-431 1
36417820 10.1016/j.ejmech.2022.114900 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine