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Compound Detail

CHEMBL4533967

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

Basic Information

ChEMBL ID CHEMBL4533967
Phase Preclinical
Structure Type MOL
InChI Key RQCQSMAAAMSVHQ-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
3.44
ALogP
6
HBA
2
HBD
83.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N5O
MW 337.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.87

Activity Summary

IC50 7 meas. best 9.0
EC50 1 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase LATS1
CHEMBL6167
 IC50 9.0 8.64 1.0 3
Serine/threonine-protein kinase LATS2
CHEMBL5907
 IC50 7.68 7.68 21.0 2
Serine/threonine-protein kinase LATS
CHEMBL4523992
 IC50 6.22 6.01 607.0 2
Serine/threonine-protein kinase LATS
CHEMBL4523992
 EC50 5.93 5.93 1170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase LATS1 IC50 = 1.0 nM 9.0 Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for ... -
Serine/threonine-protein kinase LATS1 IC50 = 1.0 nM 9.0 LATS1 Biochemical Assay: Homogenous Time Resolved Fluorescence (HTRF) Assay: The... -
Serine/threonine-protein kinase LATS1 IC50 = 12.0 nM 7.92 Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for ... -
Serine/threonine-protein kinase LATS2 IC50 = 21.0 nM 7.68 Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for ... -
Serine/threonine-protein kinase LATS2 IC50 = 21.0 nM 7.68 LATS2 Biochemical Caliper Assay: Human LATS2 kinase domain protein was purchased... -
Serine/threonine-protein kinase LATS IC50 = 607.0 nM 6.22 Inhibition of LATS in human HaCaT cells assessed as reduction in YAP phosphoryla... -
Serine/threonine-protein kinase LATS EC50 = 1170.0 nM 5.93 Inhibition of LATS in human HaCaT cells assessed as reduction in YAP nuclear tra... -
Serine/threonine-protein kinase LATS IC50 = 1600.0 nM 5.8 Inhibition of LATS in human JHH5 cells assessed as reduction in YAP phosphorylat... -

Data from ChEMBL 36 via Core Engine