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Compound Detail

CHEMBL5891847

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Nc1ncc(N2CCN(c3cccc(-c4cccc(F)c4)c3)CC2)c(N)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5891847
Phase Preclinical
Structure Type MOL
InChI Key MUGMYCMNSKMMQT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
2.77
ALogP
6
HBA
2
HBD
84.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21FN6
MW 364.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.18

Activity Summary

IC50 2 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.94 7.94 11.5 1
Dihydrofolate reductase
CHEMBL202
 IC50 5.97 5.97 1072.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 11.5 nM 7.94 TBD: TBD -
Dihydrofolate reductase IC50 = 1072.0 nM 5.97 TBD: TBD -

Data from ChEMBL 36 via Core Engine