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Compound Detail

CHEMBL310880

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Cc1c(CN(C)c2ccc(Cl)cc2)cnc2nc(N)nc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310880
Phase Preclinical
Structure Type MOL
InChI Key BTLVDELGQBAEOL-UHFFFAOYSA-N
3
Targets
15
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

328.8
MW (Da)
2.79
ALogP
6
HBA
2
HBD
94.0
PSA (Ų)
0.77
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 C16H17ClN6
MW 328.81
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.13

Activity Summary

IC50 15 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 8.77 8.47 1.7 5
Dihydrofolate reductase
CHEMBL2363
 IC50 7.58 7.256 26.0 5
Dihydrofolate reductase
CHEMBL1926
 IC50 7.54 7.364 29.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1.7 nM 8.77 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1.698 nM 8.77 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 5.4 nM 8.27 Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg) 10395486
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 5.4 nM 8.27 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 5.4 nM 8.27 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 26.0 nM 7.58 Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl) 10395486
Dihydrofolate reductase IC50 = 26.0 nM 7.58 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 26.0 nM 7.58 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 29.0 nM 7.54 Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc) 10395486
Dihydrofolate reductase IC50 = 29.0 nM 7.54 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 29.0 nM 7.54 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 80.0 nM 7.1 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 80.0 nM 7.1 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 170.0 nM 6.77 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 169.82 nM 6.77 Inhibition of rat liver dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 8
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 4
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

Data from ChEMBL 36 via Core Engine