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Compound Detail

CHEMBL147870

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Nc1nc(N)c2cc(CNc3ccc(Cl)c(Cl)c3)cnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL147870
Phase Preclinical
Structure Type MOL
InChI Key ZREPYILVNAJKND-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

335.2
MW (Da)
3.11
ALogP
6
HBA
3
HBD
102.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12Cl2N6
MW 335.20
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.33

Activity Summary

IC50 3 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 IC50 6.64 6.62 230.0 2
Dihydrofolate reductase
CHEMBL2363
 IC50 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 230.0 nM 6.64 Inhibition of dihydrofolate reductase from Toxoplasma gondii. 14584957
Dihydrofolate reductase IC50 = 250.0 nM 6.6 Inhibition of dihydrofolate reductase from pneumocystis carinii. 14584957
Dihydrofolate reductase IC50 = 480.0 nM 6.32 Inhibition of dihydrofolate reductase from rat liver. 14584957

Literature References

PubMed DOI Target Context # Activities
14584957 10.1021/jm030312n Dihydrofolate reductase 3
14584957 10.1021/jm030312n Unchecked 2
14584957 10.1021/jm030312n K562 1
14584957 10.1021/jm030312n MOLT-4 1
14584957 10.1021/jm030312n EKVX 1
14584957 10.1021/jm030312n COLO 205 1
14584957 10.1021/jm030312n HCC 2998 1
14584957 10.1021/jm030312n HCT-116 1
14584957 10.1021/jm030312n SF-295 1
14584957 10.1021/jm030312n LOX IMVI 1
14584957 10.1021/jm030312n SK-MEL-5 1
14584957 10.1021/jm030312n MDA-MB-435 1
14584957 10.1021/jm030312n MDA-N 1

Data from ChEMBL 36 via Core Engine