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Compound Detail

CHEMBL135811

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

Basic Information

ChEMBL ID CHEMBL135811
Phase Preclinical
Structure Type MOL
InChI Key GMLQXCJLQFOMRX-UHFFFAOYSA-N
1
Targets
11
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

206.2
MW (Da)
-0.08
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.66
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 C10H14N4O
MW 206.25
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 0.19

Activity Summary

Kd 11 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL202
 Kd 8.59 5.8418 2.6 11

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Kd = 2.6 nM 8.59 Tested for the apparent dissociation constant for binding of compound to ternary... 7990119
Dihydrofolate reductase Kd = 20.7 nM 7.68 Tested for the apparent dissociation constant for binding of compound to binary ... 7990119
Dihydrofolate reductase Kd = 830.0 nM 6.08 Tested for the apparent dissociation constant for binding of compound to ternary... 7990119
Dihydrofolate reductase Kd = 1700.0 nM 5.77 Tested for the apparent dissociation constant for binding of compound to ternary... 7990119
Dihydrofolate reductase Kd = 2100.0 nM 5.68 Tested for the apparent dissociation constant for binding of compound to binary ... 7990119
Dihydrofolate reductase Kd = 4000.0 nM 5.4 Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in th... 7990119
Dihydrofolate reductase Kd = 5800.0 nM 5.24 Tested for the apparent dissociation constant for binding of compound to binary ... 7990119
Dihydrofolate reductase Kd = 6500.0 nM 5.19 Tested for the apparent dissociation constant for binding of compound to binary ... 7990119
Dihydrofolate reductase Kd = 11000.0 nM 4.96 Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in ... 7990119
Dihydrofolate reductase Kd = 12000.0 nM 4.92 Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in th... 7990119
Dihydrofolate reductase Kd = 18000.0 nM 4.75 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