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Compound Detail

CHEMBL340269

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CCCN1C=CC(C)=C2C(=O)NC(N)N=C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL340269
Phase Preclinical
Structure Type MOL
InChI Key YWSKAQWSPONVPP-UHFFFAOYSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

220.3
MW (Da)
0.31
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H16N4O
MW 220.28
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 0.27

Activity Summary

Kd 11 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2575
 Kd 9.3 6.4714 0.5 7
Dihydrofolate reductase
CHEMBL202
 Kd 5.92 5.3625 1200.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Kd = 0.5 nM 9.3 Tested for the apparent dissociation constant for binding of compound to ternary... 7990119
Dihydrofolate reductase Kd = 0.6 nM 9.22 Tested for the apparent dissociation constant for binding of compound to binary ... 7990119
Dihydrofolate reductase Kd = 1200.0 nM 5.92 Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in th... 7990119
Dihydrofolate reductase Kd = 2400.0 nM 5.62 Tested for the apparent dissociation constant for binding of compound to ternary... 7990119
Dihydrofolate reductase Kd = 3700.0 nM 5.43 Tested for the apparent dissociation constant for binding of compound to binary ... 7990119
Dihydrofolate reductase Kd = 5100.0 nM 5.29 Tested for the apparent dissociation constant for binding of compound to binary ... 7990119
Dihydrofolate reductase Kd = 5300.0 nM 5.28 Tested for the apparent dissociation constant for binding of compound to binary ... 7990119
Dihydrofolate reductase Kd = 5500.0 nM 5.26 Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in ... 7990119
Dihydrofolate reductase Kd = 6900.0 nM 5.16 Tested for the apparent dissociation constant for binding of compound to binary ... 7990119
Dihydrofolate reductase Kd = 7100.0 nM 5.15 Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in th... 7990119
Dihydrofolate reductase Kd = 7500.0 nM 5.12 Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in ... 7990119

Literature References

PubMed DOI Target Context # Activities
7990119 10.1021/jm00050a017 Dihydrofolate reductase 13

Data from ChEMBL 36 via Core Engine