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Compound Detail

CHEMBL284133

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CC1(C)N=C(N)N=C(N)N1c1cc(Cl)cc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284133
Phase Preclinical
Structure Type MOL
InChI Key FTQUITOMKYDIRQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

286.2
MW (Da)
2.18
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13Cl2N5
MW 286.17
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.52

Activity Summary

Ki 1 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2575
 Ki 7.03 7.03 93.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 93.33 nM 7.03 Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... 6420569

Literature References

PubMed DOI Target Context # Activities
6699880 10.1021/jm00369a019 Dihydrofolate reductase 2
6420569 10.1021/jm00368a006 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine