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Compound Detail

CHEMBL4577857

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FC(F)(F)C1(Nc2nc(-c3ccncc3)nc3cnccc23)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4577857
Phase Preclinical
Structure Type MOL
InChI Key RGIKJUZEMMTILQ-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

345.3
MW (Da)
3.98
ALogP
5
HBA
1
HBD
63.6
PSA (Ų)
0.78
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 C17H14F3N5
MW 345.33
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.95

Activity Summary

IC50 6 meas. best 9.0
EC50 1 meas. best 6.27

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 8.7 8.7 2.0 2
Serine/threonine-protein kinase LATS
CHEMBL4523992
 IC50 7.4 6.81 40.0 2
Serine/threonine-protein kinase LATS
CHEMBL4523992
 EC50 6.27 6.27 538.0 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 = 2.0 nM 8.7 Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for ... -
Serine/threonine-protein kinase LATS2 IC50 = 2.0 nM 8.7 LATS2 Biochemical Caliper Assay: Human LATS2 kinase domain protein was purchased... -
Serine/threonine-protein kinase LATS IC50 = 40.0 nM 7.4 Inhibition of LATS in human HaCaT cells assessed as reduction in YAP phosphoryla... -
Serine/threonine-protein kinase LATS EC50 = 538.0 nM 6.27 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... -

Data from ChEMBL 36 via Core Engine