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Compound Detail

CHEMBL82975

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Cc1c(CN(C)c2ccc(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL82975
Phase Preclinical
Structure Type MOL
InChI Key JHSUWQJDEDXPGP-UHFFFAOYSA-N
9
Targets
21
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

363.2
MW (Da)
3.44
ALogP
6
HBA
2
HBD
94.0
PSA (Ų)
0.74
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 C16H16Cl2N6
MW 363.25
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.21

Activity Summary

IC50 21 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 8.0 8.0 10.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.57 7.57 27.0 5
Dihydrofolate reductase
CHEMBL2363
 IC50 7.38 7.38 42.0 5
Dihydrofolate reductase
CHEMBL1926
 IC50 7.0 7.0 100.0 5
Dihydrofolate reductase
CHEMBL2902
 IC50 6.02 6.02 960.0 1
HCT-116
CHEMBL394
 IC50 5.28 5.28 5300.0 1
MCF7S
CHEMBL614328
 IC50 5.02 5.02 9600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.67 4.67 21200.0 1
ACHN
CHEMBL614519
 IC50 4.15 4.15 70200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 10.0 nM 8.0 Inhibitory concentration required to decrease cell viability in cell growth cult... 8230134
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 27.0 nM 7.57 Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg) 10395486
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 27.0 nM 7.57 Concentration inhibiting Toxoplasma gondii dihydrofolate reductase 7629801
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 27.0 nM 7.57 Inhibition of Toxoplasma gondii dihydrofolate reductase 8230134
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 27.0 nM 7.57 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 27.0 nM 7.57 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 42.0 nM 7.38 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 42.0 nM 7.38 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 42.0 nM 7.38 Inhibition of rat liver dihydrofolate reductase 8230134
Dihydrofolate reductase IC50 = 42.0 nM 7.38 Concentration inhibiting rat liver dihydrofolate reductase. 7629801
Dihydrofolate reductase IC50 = 42.0 nM 7.38 Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl) 10395486
Dihydrofolate reductase IC50 = 100.0 nM 7.0 Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc) 10395486
Dihydrofolate reductase IC50 = 100.0 nM 7.0 Concentration inhibiting Pneumocystis carinii dihydrofolate reductase 7629801
Dihydrofolate reductase IC50 = 100.0 nM 7.0 Inhibition of Pneumocystis carinii dihydrofolate reductase 8230134
Dihydrofolate reductase IC50 = 100.0 nM 7.0 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 100.0 nM 7.0 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 960.0 nM 6.02 Inhibitory concentration against Lactobacillus casei 8230134
HCT-116 IC50 = 5300.0 nM 5.28 Inhibitory concentration required to decrease cell viability in cell growth cult... 8230134
MCF7S IC50 = 9600.0 nM 5.02 Inhibitory concentration required to decrease cell viability in cell growth cult... 8230134
NON-PROTEIN TARGET IC50 = 21200.0 nM 4.67 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
10395486 10.1021/jm990079m Dihydrofolate reductase 2
7629801 10.1021/jm00014a014 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
7629801 10.1021/jm00014a014 Bifunctional dihydrofolate reductase-thymidylate synthase 1
8230134 10.1021/jm00074a026 Bifunctional dihydrofolate reductase-thymidylate synthase 1
8230134 10.1021/jm00074a026 HCT-116 1
8230134 10.1021/jm00074a026 NON-PROTEIN TARGET 1
8230134 10.1021/jm00074a026 ACHN 1
8230134 10.1021/jm00074a026 MCF7S 1
8230134 10.1021/jm00074a026 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine