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Compound Detail

CHEMBL334271

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Cc1c(CN(C=O)c2cc(Cl)c(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL334271
Phase Preclinical
Structure Type MOL
InChI Key CIURVVJJFVTBEE-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

411.7
MW (Da)
3.62
ALogP
6
HBA
2
HBD
111.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13Cl3N6O
MW 411.68
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.49

Activity Summary

IC50 11 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 7.52 7.52 30.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.03 7.03 94.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 6.6 6.6 250.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 6.28 6.28 520.0 3
Dihydrofolate reductase
CHEMBL202
 IC50 4.74 4.74 18200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 30.0 nM 7.52 Inhibitory concentration required to decrease cell viability in cell growth cult... 8230134
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 94.0 nM 7.03 Inhibition of Toxoplasma gondii dihydrofolate reductase 8230134
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 94.0 nM 7.03 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 93.99 nM 7.03 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 250.0 nM 6.6 Inhibition of rat liver dihydrofolate reductase 8230134
Dihydrofolate reductase IC50 = 250.0 nM 6.6 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 250.03 nM 6.6 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 520.0 nM 6.28 Inhibition of Pneumocystis carinii dihydrofolate reductase 8230134
Dihydrofolate reductase IC50 = 520.0 nM 6.28 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 520.0 nM 6.28 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 18200.0 nM 4.74 Inhibitory concentration required to decrease cell viability in cell growth cult... 8230134

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
8230134 10.1021/jm00074a026 Dihydrofolate reductase 3
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
8230134 10.1021/jm00074a026 Bifunctional dihydrofolate reductase-thymidylate synthase 1
8230134 10.1021/jm00074a026 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine