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Compound Detail

CHEMBL1994040

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CC(C)(O)CNc1nccc(-c2c(-c3ccc(F)cc3F)nc3c(CC4CC4)nccn23)n1

Basic Information

ChEMBL ID CHEMBL1994040
Phase Preclinical
Structure Type MOL
InChI Key SXBYKNSSEVQWPL-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
4.27
ALogP
7
HBA
2
HBD
88.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24F2N6O
MW 450.49
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.94

Activity Summary

Ki 10 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase I isoform delta
CHEMBL2828
Ki 8.1 8.1 7.9 1
Mitogen-activated protein kinase 9
CHEMBL4179
Ki 7.4 7.4 39.8 1
Casein kinase I isoform alpha
CHEMBL2793
Ki 6.2 6.2 631.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
Ki 6.0 6.0 1000.0 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 5.8 5.8 1584.9 1
Casein kinase I isoform gamma-2
CHEMBL2543
Ki 5.3 5.3 5011.9 1
Misshapen-like kinase 1
CHEMBL5518
Ki 5.3 5.3 5011.9 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 5.2 5.2 6309.6 1
Casein kinase I isoform gamma-3
CHEMBL5084
Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine