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Compound Detail

CHEMBL5568152

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CC(C)[C@H](NC(=O)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5568152
Phase Preclinical
Structure Type MOL
InChI Key KYPQUQARPVLCEI-SANMLTNESA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

571.7
MW (Da)
6.31
ALogP
7
HBA
1
HBD
71.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32F3N5O2S
MW 571.67
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.43

Activity Summary

IC50 3 meas. best 8.8
EC50 1 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase ULK1
CHEMBL6006
 IC50 8.8 8.8 1.6 2
Serine/threonine-protein kinase ULK2
CHEMBL5435
 IC50 8.59 8.59 2.6 1
Serine/threonine-protein kinase ULK1
CHEMBL6006
 EC50 7.08 7.08 83.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase ULK1 IC50 = 1.6 nM 8.8 Inhibition of ULK1 (unknown origin) 38432059
Serine/threonine-protein kinase ULK1 IC50 = 1.6 nM 8.8 Inhibition of human ULK1 30292171
Serine/threonine-protein kinase ULK2 IC50 = 2.6 nM 8.59 Inhibition of human ULK2 30292171
Serine/threonine-protein kinase ULK1 EC50 = 83.0 nM 7.08 Inhibition of ULK1 phosphorylation at Ser15 residue in HEK293 cells incubated fo... 30292171

Literature References

PubMed DOI Target Context # Activities
30292171 10.1016/j.isci.2018.09.012 Unchecked 8
30292171 10.1016/j.isci.2018.09.012 Serine/threonine-protein kinase ULK1 4
30292171 10.1016/j.isci.2018.09.012 Serine/threonine-protein kinase N1 4
30292171 10.1016/j.isci.2018.09.012 MAP kinase-interacting serine/threonine-protein kinase 2 4
30292171 10.1016/j.isci.2018.09.012 Serine/threonine-protein kinase ULK2 3
30292171 10.1016/j.isci.2018.09.012 Activin receptor type-1 2
30292171 10.1016/j.isci.2018.09.012 Aurora kinase A 2
30292171 10.1016/j.isci.2018.09.012 Serine/threonine-protein kinase ATR 2
30292171 10.1016/j.isci.2018.09.012 Tyrosine-protein kinase ZAP-70 2
30292171 10.1016/j.isci.2018.09.012 Serine/threonine-protein kinase A-Raf 2
30292171 10.1016/j.isci.2018.09.012 5'-AMP-activated protein kinase catalytic subunit alpha-2 2
30292171 10.1016/j.isci.2018.09.012 5'-AMP-activated protein kinase catalytic subunit alpha-1 2
30292171 10.1016/j.isci.2018.09.012 Activin receptor type-1B 2
30292171 10.1016/j.isci.2018.09.012 Activin receptor type-1-like 2
30292171 10.1016/j.isci.2018.09.012 ALK tyrosine kinase receptor 2
30292171 10.1016/j.isci.2018.09.012 RAC-gamma serine/threonine-protein kinase 2
30292171 10.1016/j.isci.2018.09.012 RAC-beta serine/threonine-protein kinase 2
30292171 10.1016/j.isci.2018.09.012 RAC-alpha serine/threonine-protein kinase 2
30292171 10.1016/j.isci.2018.09.012 Actin-related protein 2 2
30292171 10.1016/j.isci.2018.09.012 Activated CDC42 kinase 1 2

Data from ChEMBL 36 via Core Engine