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Compound Detail

CHEMBL420224

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Cc1c(CNc2cc(Cl)c(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL420224
Phase Preclinical
Structure Type MOL
InChI Key CWTSTOMTDDHBJU-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

383.7
MW (Da)
4.07
ALogP
6
HBA
3
HBD
102.7
PSA (Ų)
0.59
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 C15H13Cl3N6
MW 383.67
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.86

Activity Summary

IC50 13 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.92 7.92 12.0 4
Dihydrofolate reductase
CHEMBL2363
 IC50 7.48 7.48 33.0 4
Dihydrofolate reductase
CHEMBL1926
 IC50 7.2 7.2 63.0 4
CCRF-CEM
CHEMBL382
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 12.0 nM 7.92 Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg) 10395486
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 12.0 nM 7.92 Inhibition of Toxoplasma gondii dihydrofolate reductase 8230134
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 12.0 nM 7.92 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 12.0 nM 7.92 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 33.0 nM 7.48 Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl) 10395486
Dihydrofolate reductase IC50 = 33.0 nM 7.48 Inhibition of rat liver dihydrofolate reductase 8230134
Dihydrofolate reductase IC50 = 33.0 nM 7.48 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 32.96 nM 7.48 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 63.0 nM 7.2 Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc) 10395486
Dihydrofolate reductase IC50 = 63.0 nM 7.2 Inhibition of Pneumocystis carinii dihydrofolate reductase 8230134
Dihydrofolate reductase IC50 = 63.0 nM 7.2 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 62.99 nM 7.2 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
CCRF-CEM IC50 = 200.0 nM 6.7 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
10395486 10.1021/jm990079m Dihydrofolate reductase 2
8230134 10.1021/jm00074a026 Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 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