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Compound Detail

CHEMBL3648449

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N[C@H]1CCCC(F)(F)C1NC(=O)c1cc(-c2cnc3cccnn23)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3648449
Phase Preclinical
Structure Type MOL
InChI Key VQUYUSDGYQLMQE-VPHXOMNUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
2.70
ALogP
6
HBA
2
HBD
85.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17F2N5OS
MW 377.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
 IC50 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP/microtubule affinity-regulating kinase 3 IC50 = 15.0 nM 7.82 Homogenous Time-Resolved Fluorescence (HTRF) Assay: MARK3 activity was assayed i... -

Data from ChEMBL 36 via Core Engine