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Compound Detail

CHEMBL1947204

ALLITINIB
🧪 Phase II
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🧪 Phase II
C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1947204
Name ALLITINIB
Phase Phase II
Structure Type MOL
InChI Key MVZGYPSXNDCANY-UHFFFAOYSA-N

Known Names

ALL-3 Allitinib Als 1306 Ast 1306 Ast-1306 Ast1306
12
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
6
Known Names
1
Indications
2
Mechanisms

Molecular Properties

448.9
MW (Da)
5.87
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -tinib

Extended Properties

Molecular Formula C24H18ClFN4O2
MW 448.89
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.58

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR Epidermal growth factor receptor ✓ ✓
Receptor protein-tyrosine kinase erbB-2 inhibitor INHIBITOR Receptor tyrosine-protein kinase erbB-2 ✓ ✓

Indications

Lung Neoplasms

Activity Summary

IC50 14 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.3 8.61 0.5 2
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 9.1 9.1 0.8 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 8.52 8.52 3.0 1
A-431
CHEMBL614069
 IC50 6.7 6.7 200.0 1
Calu-3
CHEMBL614534
 IC50 6.64 6.64 230.0 1
NCI-H1975
CHEMBL614348
 IC50 6.16 6.16 700.0 1
BT-474
CHEMBL614529
 IC50 6.01 6.01 970.0 1
A549
CHEMBL392
 IC50 5.21 5.19 6200.0 2
MDA-MB-468
CHEMBL614335
 IC50 5.21 5.21 6200.0 1
SK-OV-3
CHEMBL614925
 IC50 5.21 5.21 6200.0 1
NCI-H23
CHEMBL614997
 IC50 5.21 5.21 6200.0 1
MCF7
CHEMBL387
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.5 nM 9.3 Inhibition of EGFR (unknown origin) expressed in Bac-to-Bac baculovirus expressi... 21789172
Receptor tyrosine-protein kinase erbB-4 IC50 = 0.8 nM 9.1 Inhibition of ErbB4 (unknown origin) using poly(Glu-Tyr) at 4:1 ratio as substra... 21789172
Receptor tyrosine-protein kinase erbB-2 IC50 = 3.0 nM 8.52 Inhibition of ErbB2 (unknown origin) expressed in Bac-to-Bac baculovirus express... 21789172
Epidermal growth factor receptor IC50 = 12.0 nM 7.92 Inhibition of EGFR T790M/L858R double mutant (unknown origin) using poly(Glu-Tyr... 21789172
A-431 IC50 = 200.0 nM 6.7 Antiproliferative activity against human A431 cells over-expressing EGFR gene af... 22227214
Calu-3 IC50 = 230.0 nM 6.64 Antiproliferative activity against human Calu-3 cells assessed as reduction in c... 21789172
NCI-H1975 IC50 = 700.0 nM 6.16 Antiproliferative activity against human NCI-H1975 cells over-expressing EGFR mu... 22227214
BT-474 IC50 = 970.0 nM 6.01 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 21789172
MDA-MB-468 IC50 = 6200.0 nM 5.21 Antiproliferative activity against human MDA-MB-468 cells assessed as reduction ... 21789172
A549 IC50 = 6200.0 nM 5.21 Antiproliferative activity against human A549 cells assessed as reduction in cel... 21789172
NCI-H23 IC50 = 6200.0 nM 5.21 Antiproliferative activity against human NCI-H23 cells assessed as reduction in ... 21789172
SK-OV-3 IC50 = 6200.0 nM 5.21 Antiproliferative activity against human SK-OV-3 cells assessed as reduction in ... 21789172
A549 IC50 = 6800.0 nM 5.17 Antiproliferative activity against human A549 cells over-expressing EGFR gene af... 22227214
MCF7 IC50 = 16000.0 nM 4.8 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 21789172

Literature References

PubMed DOI Target Context # Activities
21789172 10.1371/journal.pone.0021487 Unchecked 95
21789172 10.1371/journal.pone.0021487 Epidermal growth factor receptor 18
21789172 10.1371/journal.pone.0021487 SK-OV-3 6
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
21789172 10.1371/journal.pone.0021487 Receptor tyrosine-protein kinase erbB-2 3
21789172 10.1371/journal.pone.0021487 A549 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
21789172 10.1371/journal.pone.0021487 Calu-3 2
22227214 10.1016/j.bmcl.2011.12.067 Epidermal growth factor receptor 2
21789172 10.1371/journal.pone.0021487 Mus musculus 2
21789172 10.1371/journal.pone.0021487 ADMET 2
22227214 10.1016/j.bmcl.2011.12.067 A549 1
22227214 10.1016/j.bmcl.2011.12.067 A-431 1
21789172 10.1371/journal.pone.0021487 Hepatocyte growth factor receptor 1
21789172 10.1371/journal.pone.0021487 Proto-oncogene tyrosine-protein kinase Src 1
21789172 10.1371/journal.pone.0021487 Vascular endothelial growth factor receptor 1 1
21789172 10.1371/journal.pone.0021487 Receptor tyrosine-protein kinase erbB-4 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 1

Data from ChEMBL 36 via Core Engine