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Compound Detail

CHEMBL135937

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CC1=C2C(=O)NC(N)N=C2N(CC(C)C)C=C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL135937
Phase Preclinical
Structure Type MOL
InChI Key JFHPIYDRBRORCK-UHFFFAOYSA-N
1
Targets
11
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

234.3
MW (Da)
0.56
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.73
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 C12H18N4O
MW 234.30
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 0.29

Activity Summary

Kd 11 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL202
 Kd 10.0 6.8364 0.1 11

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Kd = 0.1 nM 10.0 Tested for the apparent dissociation constant for binding of compound to ternary... 7990119
Dihydrofolate reductase Kd = 0.2 nM 9.7 Tested for the apparent dissociation constant for binding of compound to binary ... 7990119
Dihydrofolate reductase Kd = 30.0 nM 7.52 Tested for the apparent dissociation constant for binding of compound to ternary... 7990119
Dihydrofolate reductase Kd = 57.0 nM 7.24 Tested for the apparent dissociation constant for binding of compound to ternary... 7990119
Dihydrofolate reductase Kd = 80.0 nM 7.1 Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in th... 7990119
Dihydrofolate reductase Kd = 1600.0 nM 5.8 Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in ... 7990119
Dihydrofolate reductase Kd = 2200.0 nM 5.66 Tested for the apparent dissociation constant for binding of compound to binary ... 7990119
Dihydrofolate reductase Kd = 2400.0 nM 5.62 Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in th... 7990119
Dihydrofolate reductase Kd = 2600.0 nM 5.58 Tested for the apparent dissociation constant for binding of compound to binary ... 7990119
Dihydrofolate reductase Kd = 3000.0 nM 5.52 Tested for the apparent dissociation constant for binding of compound to binary ... 7990119
Dihydrofolate reductase Kd = 3500.0 nM 5.46 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