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Compound Detail

CHEMBL418741

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COc1cccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418741
Phase Preclinical
Structure Type MOL
InChI Key HDNCDAIQTLSPPL-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
2.46
ALogP
7
HBA
2
HBD
98.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N5O2
MW 353.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.51

Activity Summary

Ki 3 meas. best 8.11
EC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1926
 Ki 8.11 8.11 7.8 1
Dihydrofolate reductase
CHEMBL2575
 Ki 7.29 7.29 51.3 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL4614
 Ki 6.82 6.82 151.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 7.762 nM 8.11 Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii. 7699713
Dihydrofolate reductase Ki = 51.29 nM 7.29 Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... 6420569
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 151.36 nM 6.82 Inhibition of dihydrofolate reductase (DHFR) from Leishmania major 3599028

Literature References

PubMed DOI Target Context # Activities
6796688 10.1021/jm00144a010 Lacticaseibacillus casei 2
3934385 10.1021/jm00150a026 Escherichia coli 2
6699880 10.1021/jm00369a019 Dihydrofolate reductase 2
7699713 10.1021/jm00006a016 Dihydrofolate reductase 1
3599028 10.1021/jm00390a017 Bifunctional dihydrofolate reductase-thymidylate synthase 1
3599028 10.1021/jm00390a017 Leishmania major 1
6796688 10.1021/jm00144a010 Dihydrofolate reductase 1
7057420 10.1021/jm00344a012 L5178Y 1
7057421 10.1021/jm00344a013 L5178Y 1
3934385 10.1021/jm00150a026 Dihydrofolate reductase type 1 1
6420569 10.1021/jm00368a006 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine