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Compound Detail

CHEMBL4571192

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

Basic Information

ChEMBL ID CHEMBL4571192
Phase Preclinical
Structure Type MOL
InChI Key VJFDDNKVWALCBK-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

333.3
MW (Da)
3.84
ALogP
5
HBA
1
HBD
63.6
PSA (Ų)
0.79
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 C16H14F3N5
MW 333.32
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.12

Activity Summary

IC50 6 meas. best 9.0
EC50 2 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase LATS1
CHEMBL6167
 IC50 9.0 9.0 1.0 2
Serine/threonine-protein kinase LATS2
CHEMBL5907
 IC50 6.77 6.77 170.0 2
Serine/threonine-protein kinase LATS
CHEMBL4523992
 IC50 6.73 6.475 185.0 2
Serine/threonine-protein kinase LATS
CHEMBL4523992
 EC50 6.52 6.52 302.0 1
Unchecked
CHEMBL612545
 EC50 6.08 6.08 840.0 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 LATS2 IC50 = 170.0 nM 6.77 Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for ... -
Serine/threonine-protein kinase LATS2 IC50 = 170.0 nM 6.77 LATS2 Biochemical Caliper Assay: Human LATS2 kinase domain protein was purchased... -
Serine/threonine-protein kinase LATS IC50 = 185.0 nM 6.73 Inhibition of LATS in human HaCaT cells assessed as reduction in YAP phosphoryla... -
Serine/threonine-protein kinase LATS EC50 = 302.0 nM 6.52 Inhibition of LATS in human HaCaT cells assessed as reduction in YAP nuclear tra... -
Serine/threonine-protein kinase LATS IC50 = 600.0 nM 6.22 Inhibition of LATS in human JHH5 cells assessed as reduction in YAP phosphorylat... -
Unchecked EC50 = 840.0 nM 6.08 Induction of cell proliferation of C57BL/6 mouse hepatic progenitor cells assess... -

Data from ChEMBL 36 via Core Engine