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Compound Detail

CHEMBL37696

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COc1ccc(OCCCC(=O)O)cc1Cc1cnc(N)nc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL37696
Phase Preclinical
Structure Type MOL
InChI Key NNYBKFNWRMTXCR-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
1.48
ALogP
7
HBA
3
HBD
133.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N4O4
MW 332.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.19

Activity Summary

IC50 8 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL5457
 IC50 8.32 8.32 4.8 2
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.75 6.75 180.0 2
Dihydrofolate reductase
CHEMBL1926
 IC50 6.6 6.6 250.0 1
Dihydrofolate reductase
CHEMBL2364669
 IC50 6.6 6.6 250.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 5.58 5.575 2600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 4.8 nM 8.32 Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacteri... 11754594
Dihydrofolate reductase IC50 = 4.8 nM 8.32 Inhibitory activity against Dihydrohydrofolate reductase (DHFR) of Mycobacterium... 12699390
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 180.0 nM 6.75 Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma ... 11754594
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 180.0 nM 6.75 Inhibitory activity against Dihydrohydrofolate reductase (DHFR) of Toxoplasma go... 12699390
Dihydrofolate reductase IC50 = 250.0 nM 6.6 In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase. 11754594
Dihydrofolate reductase IC50 = 250.0 nM 6.6 Inhibitory activity against Dihydrohydrofolate reductase (DHFR) of Pneumocystis ... 12699390
Dihydrofolate reductase IC50 = 2600.0 nM 5.58 Inhibition of partially purified dihydrofolate reductase (DHFR) from rat liver 11754594
Dihydrofolate reductase IC50 = 2700.0 nM 5.57 Inhibitory activity against Dihydrohydrofolate reductase (DHFR) of rat 12699390

Literature References

PubMed DOI Target Context # Activities
14998335 10.1021/jm030438k Mycobacterium avium 8
11754594 10.1021/jm010407u Dihydrofolate reductase 6
12699390 10.1021/jm020466n Dihydrofolate reductase 3
11754594 10.1021/jm010407u Bifunctional dihydrofolate reductase-thymidylate synthase 1
12699390 10.1021/jm020466n Bifunctional dihydrofolate reductase-thymidylate synthase 1
12699390 10.1021/jm020466n Dihydrofolate reductase; P. carinii vs rat 1
12699390 10.1021/jm020466n Dihydrofolate reductase; T. gondii vs rat 1
12699390 10.1021/jm020466n Unchecked 1

Data from ChEMBL 36 via Core Engine