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Compound Detail

CHEMBL4574721

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CC(C)(O)COCC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4574721
Phase Preclinical
Structure Type MOL
InChI Key TWSFYAXEDIOFFN-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
3.06
ALogP
7
HBA
2
HBD
93.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N5O2
MW 367.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.75

Activity Summary

IC50 6 meas. best 8.4
EC50 1 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase LATS1
CHEMBL6167
 IC50 8.4 8.4 4.0 2
Serine/threonine-protein kinase LATS2
CHEMBL5907
 IC50 7.82 7.82 15.0 2
Serine/threonine-protein kinase LATS
CHEMBL4523992
 IC50 5.94 5.74 1150.0 2
Serine/threonine-protein kinase LATS
CHEMBL4523992
 EC50 5.76 5.76 1750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase LATS1 IC50 = 4.0 nM 8.4 Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for ... -
Serine/threonine-protein kinase LATS1 IC50 = 4.0 nM 8.4 LATS1 Biochemical Assay: Homogenous Time Resolved Fluorescence (HTRF) Assay: The... -
Serine/threonine-protein kinase LATS2 IC50 = 15.0 nM 7.82 Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for ... -
Serine/threonine-protein kinase LATS2 IC50 = 15.0 nM 7.82 LATS2 Biochemical Caliper Assay: Human LATS2 kinase domain protein was purchased... -
Serine/threonine-protein kinase LATS IC50 = 1150.0 nM 5.94 Inhibition of LATS in human HaCaT cells assessed as reduction in YAP phosphoryla... -
Serine/threonine-protein kinase LATS EC50 = 1750.0 nM 5.76 Inhibition of LATS in human HaCaT cells assessed as reduction in YAP nuclear tra... -
Serine/threonine-protein kinase LATS IC50 = 2900.0 nM 5.54 Inhibition of LATS in human JHH5 cells assessed as reduction in YAP phosphorylat... -

Data from ChEMBL 36 via Core Engine