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Compound Detail

CHEMBL82924

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

Basic Information

ChEMBL ID CHEMBL82924
Phase Preclinical
Structure Type MOL
InChI Key SSRULYXLEIMTOP-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

397.7
MW (Da)
4.09
ALogP
6
HBA
2
HBD
94.0
PSA (Ų)
0.65
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 C16H15Cl3N6
MW 397.70
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.90

Activity Summary

IC50 9 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2363
 IC50 7.44 7.44 36.3 2
Dihydrofolate reductase
CHEMBL2902
 IC50 7.44 7.44 36.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.42 7.42 38.1 2
Dihydrofolate reductase
CHEMBL1926
 IC50 6.98 6.98 104.5 2
CCRF-CEM
CHEMBL382
 IC50 6.7 6.7 200.0 1
MCF7S
CHEMBL614328
 IC50 4.74 4.74 18200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 36.3 nM 7.44 Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl) 10395486
Dihydrofolate reductase IC50 = 36.3 nM 7.44 Inhibition of rat liver dihydrofolate reductase 8230134
Dihydrofolate reductase IC50 = 36.0 nM 7.44 Inhibitory concentration against Lactobacillus casei 8230134
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 38.1 nM 7.42 Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg) 10395486
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 38.1 nM 7.42 Inhibition of Toxoplasma gondii dihydrofolate reductase 8230134
Dihydrofolate reductase IC50 = 104.5 nM 6.98 Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc) 10395486
Dihydrofolate reductase IC50 = 104.5 nM 6.98 Inhibition of Pneumocystis carinii dihydrofolate reductase 8230134
CCRF-CEM IC50 = 200.0 nM 6.7 Inhibitory concentration required to decrease cell viability in cell growth cult... 8230134
MCF7S 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
8230134 10.1021/jm00074a026 Dihydrofolate reductase 3
10395486 10.1021/jm990079m Dihydrofolate reductase 2
10395486 10.1021/jm990079m Bifunctional dihydrofolate reductase-thymidylate synthase 1
10395486 10.1021/jm990079m Dihydrofolate reductase; P. carinii vs rat 1
10395486 10.1021/jm990079m Dihydrofolate reductase; T. gondii vs rat 1
8230134 10.1021/jm00074a026 Bifunctional dihydrofolate reductase-thymidylate synthase 1
8230134 10.1021/jm00074a026 MCF7S 1
8230134 10.1021/jm00074a026 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine