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Compound Detail

CHEMBL4532021

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

Basic Information

ChEMBL ID CHEMBL4532021
Phase Preclinical
Structure Type MOL
InChI Key DCIPFXLSLUFVQA-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
2.27
ALogP
6
HBA
2
HBD
83.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N5O
MW 295.35
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.05

Activity Summary

IC50 6 meas. best 8.7
EC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase LATS1
CHEMBL6167
 IC50 8.7 8.7 2.0 2
Serine/threonine-protein kinase LATS2
CHEMBL5907
 IC50 7.96 7.96 11.0 2
Serine/threonine-protein kinase LATS
CHEMBL4523992
 IC50 6.27 5.74 534.0 2
Serine/threonine-protein kinase LATS
CHEMBL4523992
 EC50 6.0 6.0 1010.0 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 LATS2 IC50 = 11.0 nM 7.96 Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for ... -
Serine/threonine-protein kinase LATS2 IC50 = 11.0 nM 7.96 LATS2 Biochemical Caliper Assay: Human LATS2 kinase domain protein was purchased... -
Serine/threonine-protein kinase LATS IC50 = 534.0 nM 6.27 Inhibition of LATS in human HaCaT cells assessed as reduction in YAP phosphoryla... -
Serine/threonine-protein kinase LATS EC50 = 1010.0 nM 6.0 Inhibition of LATS in human HaCaT cells assessed as reduction in YAP nuclear tra... -
Serine/threonine-protein kinase LATS IC50 = 6200.0 nM 5.21 Inhibition of LATS in human JHH5 cells assessed as reduction in YAP phosphorylat... -

Data from ChEMBL 36 via Core Engine