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Compound Detail

CHEMBL537757

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COc1cc(Nc2ncc3c(C)nc(-c4cc5ccccc5[nH]4)n3n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL537757
Phase Preclinical
Structure Type MOL
InChI Key LXDPQXXUVGVIND-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
4.35
ALogP
8
HBA
2
HBD
98.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C23H22N6O3
MW 430.47
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.93

Activity Summary

Kd 1 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Nek5
CHEMBL5044
 Kd 6.14 6.14 730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Nek5 Kd = 730.0 nM 6.14 Inhibition of NEK5 (unknown origin) assessed as dissociation constant 30108900

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek5 3
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek1 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek11 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek10 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek9 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek7 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek6 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek4 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek3 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek2 1
- 10.6019/CHEMBL3988181 Unchecked 1
- 10.6019/CHEMBL3433997 Glucose transporter 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
20485427 10.1038/nature09107 Unchecked 1
20485427 10.1038/nature09107 HepG2 1

Data from ChEMBL 36 via Core Engine