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Compound Detail

CHEMBL334198

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Cc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL334198
Phase Preclinical
Structure Type MOL
InChI Key HQPKDNPCULLZOT-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

305.8
MW (Da)
3.24
ALogP
5
HBA
3
HBD
93.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12ClN5S
MW 305.79
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.05

Activity Summary

IC50 12 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL5457
 IC50 5.36 5.36 4400.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 5.16 5.16 6918.3 3
Dihydrofolate reductase
CHEMBL1926
 IC50 4.37 4.37 42900.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 4.32 4.32 47700.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 4400.0 nM 5.36 Inhibitory concentration against Dihydrofolate reductase from Mycobacterium aviu... 15214795
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 6940.0 nM 5.16 Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii ... 15214795
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 6940.0 nM 5.16 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 6918.31 nM 5.16 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 42900.0 nM 4.37 Inhibition of Dihydrofolate reductase from Pneumocystis carinii (Pneumocystis ca... 15214795
Dihydrofolate reductase IC50 = 47700.0 nM 4.32 Inhibitory concentration against Dihydrofolate reductase from rat liver 15214795
Dihydrofolate reductase IC50 = 47700.0 nM 4.32 Inhibition of rat liver DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 47863.01 nM 4.32 Inhibition of rat liver DHFR by spectrophotometric assay 20117005

Literature References

PubMed DOI Target Context # Activities
15214795 10.1021/jm0306327 Dihydrofolate reductase 3
15214795 10.1021/jm0306327 Unchecked 3
17552508 10.1021/jm070165j Dihydrofolate reductase 3
17552508 10.1021/jm070165j Unchecked 3
20117005 10.1016/j.bmc.2009.12.066 Bifunctional dihydrofolate reductase-thymidylate synthase 2
20117005 10.1016/j.bmc.2009.12.066 Dihydrofolate reductase 2
15214795 10.1021/jm0306327 Bifunctional dihydrofolate reductase-thymidylate synthase 1
17552508 10.1021/jm070165j Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine