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Compound Detail

CHEMBL1996500

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Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12

Basic Information

ChEMBL ID CHEMBL1996500
Phase Preclinical
Structure Type MOL
InChI Key WIRUYYYAAJOIKO-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
3.62
ALogP
7
HBA
2
HBD
88.2
PSA (Ų)
0.52
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 C21H20F2N6O
MW 410.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.11

Activity Summary

Ki 8 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
Ki 8.5 8.5 3.2 1
Casein kinase I isoform delta
CHEMBL2828
Ki 7.5 7.5 31.6 1
Mitogen-activated protein kinase 9
CHEMBL4179
Ki 6.8 6.8 158.5 1
Casein kinase I isoform alpha
CHEMBL2793
Ki 6.4 6.4 398.1 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 5.8 5.8 1584.9 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 5.5 5.5 3162.3 1
Misshapen-like kinase 1
CHEMBL5518
Ki 5.3 5.3 5011.9 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine