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Compound Detail

CHEMBL2321953

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COC(=O)c1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3c(Br)cccc31)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2321953
Phase Preclinical
Structure Type MOL
InChI Key SIWSKGDPYXKTDC-GUMLQISDSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

414.2
MW (Da)
3.20
ALogP
6
HBA
3
HBD
100.0
PSA (Ų)
0.29
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12BrN3O4
MW 414.22
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.05

Literature References

PubMed DOI Target Context # Activities
24697244 10.1021/jm401740w Polyunsaturated fatty acid 5-lipoxygenase 2
27726390 10.1021/acs.jnatprod.6b00285 KCL-22 2
23336033 10.1021/ml300207a Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
23336033 10.1021/ml300207a Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
23336033 10.1021/ml300207a Casein kinase I isoform alpha 1
23336033 10.1021/ml300207a Glycogen synthase kinase 3 beta 1
23336033 10.1021/ml300207a Cyclin-dependent kinase 5 1

Data from ChEMBL 36 via Core Engine