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Compound Detail

CHEMBL20911

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CC1(C)N=C(N)N=C(N)N1c1cccc(C(N)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20911
Phase Preclinical
Structure Type MOL
InChI Key JLCDXYUIYXCSEW-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
-0.03
ALogP
6
HBA
3
HBD
123.1
PSA (Ų)
0.69
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 C12H16N6O
MW 260.30
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.71

Activity Summary

Ki 5 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 Ki 6.03 5.585 933.2 2
Dihydrofolate reductase
CHEMBL2575
 Ki 5.07 5.07 8511.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 933.25 nM 6.03 Inhibition of dihydrofolate reductase from Pneumocystis carinii. 7699713
Dihydrofolate reductase Ki = 7244.36 nM 5.14 Inhibition of dihydrofolate reductase from Pneumocystis carinii. 7699713
Dihydrofolate reductase Ki = 8511.38 nM 5.07 Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... 6420569

Literature References

PubMed DOI Target Context # Activities
7699713 10.1021/jm00006a016 Dihydrofolate reductase 2
6699880 10.1021/jm00369a019 Dihydrofolate reductase 2
3599028 10.1021/jm00390a017 Bifunctional dihydrofolate reductase-thymidylate synthase 1
2362268 10.1021/jm00169a014 No relevant target 1
2362268 10.1021/jm00169a014 L1210 1
6796688 10.1021/jm00144a010 Dihydrofolate reductase 1
6796688 10.1021/jm00144a010 Lacticaseibacillus casei 1
7057420 10.1021/jm00344a012 L5178Y 1
7057421 10.1021/jm00344a013 L5178Y 1
3934385 10.1021/jm00150a026 Dihydrofolate reductase type 1 1
6420569 10.1021/jm00368a006 Dihydrofolate reductase 1
3290487 10.1021/jm00402a025 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine