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Compound Detail

CHEMBL5860717

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OCc1cc(OCCN2CCOCC2)cnc1-c1nc2cc(OC(F)(F)F)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5860717
Phase Preclinical
Structure Type MOL
InChI Key PKWNPABEBYKCFG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
2.73
ALogP
7
HBA
2
HBD
92.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21F3N4O4
MW 438.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 5.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Runt-related transcription factor 1
CHEMBL1615385
 IC50 5.53 5.53 2970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Runt-related transcription factor 1 IC50 = 2970.0 nM 5.53 Fluorescence Resonance Energy Transfer (FRET) Assay: FRET assay can be used to e... -

Data from ChEMBL 36 via Core Engine