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Compound Detail

CHEMBL3648447

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Cc1sc(C(=O)NC2[C@H](N)CCCC2(F)F)cc1-c1cnc2cccnn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3648447
Phase Preclinical
Structure Type MOL
InChI Key RBKSVWDPSJPWNC-ZGTOLYCTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
3.01
ALogP
6
HBA
2
HBD
85.3
PSA (Ų)
0.72
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 C18H19F2N5OS
MW 391.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP/microtubule affinity-regulating kinase 3 IC50 = 20.0 nM 7.7 Homogenous Time-Resolved Fluorescence (HTRF) Assay: MARK3 activity was assayed i... -

Data from ChEMBL 36 via Core Engine