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Compound Detail

CHEMBL4547445

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c1cc(-c2nc(NC3CCCC3)c3ccncc3n2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4547445
Phase Preclinical
Structure Type MOL
InChI Key OCRGFIAWWYJUTP-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

291.4
MW (Da)
3.44
ALogP
5
HBA
1
HBD
63.6
PSA (Ų)
0.80
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 C17H17N5
MW 291.36
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.25

Activity Summary

IC50 7 meas. best 8.7
EC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase LATS1
CHEMBL6167
 IC50 8.7 8.3533 2.0 3
Serine/threonine-protein kinase LATS2
CHEMBL5907
 IC50 7.52 7.52 30.0 2
Serine/threonine-protein kinase LATS
CHEMBL4523992
 IC50 6.05 5.645 895.0 2
Serine/threonine-protein kinase LATS
CHEMBL4523992
 EC50 5.7 5.7 1990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase LATS1 IC50 = 2.0 nM 8.7 Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for ... -
Serine/threonine-protein kinase LATS1 IC50 = 2.0 nM 8.7 LATS1 Biochemical Assay: Homogenous Time Resolved Fluorescence (HTRF) Assay: The... -
Serine/threonine-protein kinase LATS1 IC50 = 22.0 nM 7.66 Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for ... -
Serine/threonine-protein kinase LATS2 IC50 = 30.0 nM 7.52 Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for ... -
Serine/threonine-protein kinase LATS2 IC50 = 30.0 nM 7.52 LATS2 Biochemical Caliper Assay: Human LATS2 kinase domain protein was purchased... -
Serine/threonine-protein kinase LATS IC50 = 895.0 nM 6.05 Inhibition of LATS in human HaCaT cells assessed as reduction in YAP phosphoryla... -
Serine/threonine-protein kinase LATS EC50 = 1990.0 nM 5.7 Inhibition of LATS in human HaCaT cells assessed as reduction in YAP nuclear tra... -
Serine/threonine-protein kinase LATS IC50 = 5800.0 nM 5.24 Inhibition of LATS in human JHH5 cells assessed as reduction in YAP phosphorylat... -

Data from ChEMBL 36 via Core Engine