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Compound Detail

CHEMBL1079742

ERLOTINIB HYDROCHLORIDE
💊 Approved Drug
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💊 Approved Drug
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1079742
Name ERLOTINIB HYDROCHLORIDE
Phase Approved
Structure Type MOL
InChI Key GTTBEUCJPZQMDZ-UHFFFAOYSA-N
Therapeutic ✓ Yes
Parent Compound CHEMBL553
Active Moiety CHEMBL553

Known Names

CP-358 CP-358,774-01 CP-358774-01 Erlotinib hcl Erlotinib hydrochloride OSI-774 Tarceva
7
Targets
11
Activities
1
Assay Types
1
PK Parameters
20
Publications
7
Known Names
20
Indications
1
Mechanisms

Molecular Properties

393.4
MW (Da)
3.41
ALogP
7
HBA
1
HBD
74.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2004
Availability Prescription
Chirality Achiral

Routes of Administration

Oral
USAN Stem -tinib
USAN Year 2001

Extended Properties

Molecular Formula C22H24ClN3O4
MW 429.90
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.22

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR Epidermal growth factor receptor ✓ ✓

Indications

Carcinoma, Non-Small-Cell Lung Pancreatic Neoplasms Pancreatic Neoplasms Adenocarcinoma of Lung Biliary Tract Neoplasms Esophageal Neoplasms Fallopian Tube Neoplasms Lung Neoplasms Ovarian Neoplasms Peritoneal Neoplasms Adenocarcinoma, Bronchiolo-Alveolar Adenomatous Polyposis Coli Bile Duct Neoplasms Brain Neoplasms Brain Neoplasms Breast Neoplasms Breast Neoplasms Carcinoma, Large Cell Carcinoma, Renal Cell Carcinoma, Renal Cell

Activity Summary

IC50 11 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.7 7.515 2.0 4
DiFi
CHEMBL6066739
 IC50 7.7 7.7 20.0 1
Serine/threonine-protein kinase B-raf
CHEMBL2331061
 IC50 7.4 7.4 40.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 5.82 5.77 1520.0 2
HepG2
CHEMBL395
 IC50 4.85 4.85 14170.0 1
SK-LU-1
CHEMBL614913
 IC50 4.51 4.51 31150.0 1
KB
CHEMBL398
 IC50 4.3 4.3 49620.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 2.0 nM 8.7 Inhibition of human EGFR L858R mutant by discoverX kinome scan assay 37944387
Epidermal growth factor receptor IC50 = 15.0 nM 7.82 Inhibition of EGFR by HTRF assay 19815412
DiFi IC50 = 20.0 nM 7.7 Antiproliferative activity against human DiFi cells assessed as inhibition of tu... 37944387
Serine/threonine-protein kinase B-raf IC50 = 40.0 nM 7.4 Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant h... 30055463
Epidermal growth factor receptor IC50 = 70.0 nM 7.16 Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (645 to 1186 resid... 30055463
Epidermal growth factor receptor IC50 = 420.0 nM 6.38 Inhibition of EGFR in human A431 cells by HTRF assay 19815412
Receptor tyrosine-protein kinase erbB-2 IC50 = 1520.0 nM 5.82 Inhibition of HER2 by HTRF assay 19815412
Receptor tyrosine-protein kinase erbB-2 IC50 = 1890.0 nM 5.72 Inhibition of HER2 in human SKBR3 cells by HTRF assay 19815412
HepG2 IC50 = 14170.0 nM 4.85 Cytotoxicity against human HepG2 cells after 3 days by MTT assay 30337229
SK-LU-1 IC50 = 31150.0 nM 4.51 Cytotoxicity against human SK-LU-1 cells after 3 days by MTT assay 30337229
KB IC50 = 49620.0 nM 4.3 Cytotoxicity against human KB cells after 3 days by MTT assay 30337229

Literature References

PubMed DOI Target Context # Activities
23014761 10.1124/dmd.112.048322 ADMET 10
23014761 10.1124/dmd.112.048322 Nucleic Acid 8
23014761 10.1124/dmd.112.048322 Brain 7
23014761 10.1124/dmd.112.048322 Plasma 4
19815412 10.1016/j.bmcl.2009.09.038 Epidermal growth factor receptor 2
19815412 10.1016/j.bmcl.2009.09.038 Receptor tyrosine-protein kinase erbB-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
38157838 10.1016/j.bmc.2023.117561 Unchecked 1
37944387 10.1016/j.ejmech.2023.115928 DiFi 1
37944387 10.1016/j.ejmech.2023.115928 Epidermal growth factor receptor 1
- 10.6019/EOS300108 HepG2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
30337229 10.1016/j.bmcl.2018.10.016 SK-LU-1 1
30337229 10.1016/j.bmcl.2018.10.016 HepG2 1
30337229 10.1016/j.bmcl.2018.10.016 KB 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
30055463 10.1016/j.ejmech.2018.07.024 Serine/threonine-protein kinase B-raf 1
30055463 10.1016/j.ejmech.2018.07.024 Epidermal growth factor receptor 1
23014761 10.1124/dmd.112.048322 Mus musculus 1

Data from ChEMBL 36 via Core Engine