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Compound Detail

CHEMBL5783758

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CC1CN(c2cccc(-c3ccccc3)c2)CCN1c1cnc(N)nc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5783758
Phase Preclinical
Structure Type MOL
InChI Key LNMDDUFSBWEOHB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
3.02
ALogP
6
HBA
2
HBD
84.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N6
MW 360.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.98

Activity Summary

IC50 2 meas. best 6.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.86 6.86 138.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 4.52 4.52 30200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 138.0 nM 6.86 TBD: TBD -
Dihydrofolate reductase IC50 = 30200.0 nM 4.52 TBD: TBD -

Data from ChEMBL 36 via Core Engine