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Compound Detail

CHEMBL4513243

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CC(C)(Nc1nc(-c2ccncc2Cl)nc2cnccc12)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4513243
Phase Preclinical
Structure Type MOL
InChI Key GPKFECYSQTWZCI-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

367.8
MW (Da)
4.49
ALogP
5
HBA
1
HBD
63.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13ClF3N5
MW 367.76
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.03

Activity Summary

IC50 7 meas. best 8.52
EC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase LATS1
CHEMBL6167
 IC50 8.52 8.1967 3.0 3
Serine/threonine-protein kinase LATS2
CHEMBL5907
 IC50 7.7 7.7 20.0 2
Serine/threonine-protein kinase LATS
CHEMBL4523992
 IC50 6.42 6.095 380.0 2
Serine/threonine-protein kinase LATS
CHEMBL4523992
 EC50 5.58 5.58 2660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase LATS1 IC50 = 3.0 nM 8.52 Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for ... -
Serine/threonine-protein kinase LATS1 IC50 = 3.0 nM 8.52 LATS1 Biochemical Assay: Homogenous Time Resolved Fluorescence (HTRF) Assay: The... -
Serine/threonine-protein kinase LATS2 IC50 = 20.0 nM 7.7 Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for ... -
Serine/threonine-protein kinase LATS2 IC50 = 20.0 nM 7.7 LATS2 Biochemical Caliper Assay: Human LATS2 kinase domain protein was purchased... -
Serine/threonine-protein kinase LATS1 IC50 = 28.0 nM 7.55 Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for ... -
Serine/threonine-protein kinase LATS IC50 = 380.0 nM 6.42 Inhibition of LATS in human HaCaT cells assessed as reduction in YAP phosphoryla... -
Serine/threonine-protein kinase LATS IC50 = 1700.0 nM 5.77 Inhibition of LATS in human JHH5 cells assessed as reduction in YAP phosphorylat... -
Serine/threonine-protein kinase LATS EC50 = 2660.0 nM 5.58 Inhibition of LATS in human HaCaT cells assessed as reduction in YAP nuclear tra... -

Data from ChEMBL 36 via Core Engine