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Compound Detail

CHEMBL1980163

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c1ccc(COc2ccc(Nc3ncnc4ccccc34)cc2)cc1

Basic Information

ChEMBL ID CHEMBL1980163
Phase Preclinical
Structure Type MOL
InChI Key CQXFMKMVOOUGSS-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
4.95
ALogP
4
HBA
1
HBD
47.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N3O
MW 327.39
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.11

Activity Summary

Ki 9 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
Ki 7.0 7.0 100.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
Ki 6.5 6.5 316.2 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
Ki 6.4 6.4 398.1 1
Aurora kinase B
CHEMBL2185
Ki 6.3 6.3 501.2 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 6.1 6.1 794.3 1
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
Ki 5.9 5.9 1258.9 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 5.4 5.4 3981.1 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 5.3 5.3 5011.9 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine