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Compound Detail

CHEMBL2001547

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CCc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12

Basic Information

ChEMBL ID CHEMBL2001547
Phase Preclinical
Structure Type MOL
InChI Key KKWLJUDRBFHJPA-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
3.88
ALogP
7
HBA
2
HBD
88.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22F2N6O
MW 424.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.11

Activity Summary

Ki 7 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 6.8 6.8 158.5 1
Casein kinase I isoform alpha
CHEMBL2793
Ki 6.5 6.5 316.2 1
Casein kinase I isoform gamma-3
CHEMBL5084
Ki 5.6 5.6 2511.9 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 5.3 5.3 5011.9 1
Misshapen-like kinase 1
CHEMBL5518
Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine