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Compound Detail

CHEMBL1991678

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

Basic Information

ChEMBL ID CHEMBL1991678
Phase Preclinical
Structure Type MOL
InChI Key WYBGYJNIKOAPQI-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
3.87
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 -1.13

Activity Summary

Ki 10 meas. best 9.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
Ki 9.9 9.9 0.1 1
Casein kinase I isoform delta
CHEMBL2828
Ki 7.9 7.9 12.6 1
Mitogen-activated protein kinase 9
CHEMBL4179
Ki 7.4 7.4 39.8 1
Mitogen-activated protein kinase 8
CHEMBL2276
Ki 6.7 6.7 199.5 1
Misshapen-like kinase 1
CHEMBL5518
Ki 5.9 5.9 1258.9 1
Epidermal growth factor receptor
CHEMBL203
Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 5.8 5.8 1584.9 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine