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Compound Detail

CHEMBL22924

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Nc1nc(N)c2cc(CNc3cccc4ccccc34)cnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL22924
Phase Preclinical
Structure Type MOL
InChI Key BBVNYSAAUUALLQ-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
2.95
ALogP
6
HBA
3
HBD
102.7
PSA (Ų)
0.54
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 C18H16N6
MW 316.37
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.96

Activity Summary

IC50 9 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 IC50 7.16 7.09 70.0 2
Dihydrofolate reductase
CHEMBL5457
 IC50 7.07 7.07 86.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.82 6.82 150.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 6.64 6.43 230.0 2
Dihydrofolate reductase
CHEMBL1926
 IC50 6.58 6.58 260.0 1
Toxoplasma gondii
CHEMBL612888
 IC50 6.1 6.1 800.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 6.09 6.09 820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 70.0 nM 7.16 Inhibition of dihydrofolate reductase from pneumocystis carinii. 14584957
Dihydrofolate reductase IC50 = 86.0 nM 7.07 Antimycobacterial activity against Mycobacterium avium complex dihydrofolate red... 11754578
Dihydrofolate reductase IC50 = 96.0 nM 7.02 Inhibition of dihydrofolate reductase from Toxoplasma gondii. 14584957
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 150.0 nM 6.82 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase 8632434
Dihydrofolate reductase IC50 = 230.0 nM 6.64 Inhibitory activity against rat liver dihydrofolate reductase 8632434
Dihydrofolate reductase IC50 = 260.0 nM 6.58 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase 8632434
Dihydrofolate reductase IC50 = 600.0 nM 6.22 Inhibition of dihydrofolate reductase from rat liver. 14584957
Toxoplasma gondii IC50 = 800.0 nM 6.1 Inhibition of Toxoplasma gondii cell growth 8632434
Dihydrofolate reductase IC50 = 820.0 nM 6.09 Antimycobacterial activity against human dihydrofolate reductase (hDHFR) 11754578

Literature References

PubMed DOI Target Context # Activities
14584957 10.1021/jm030312n Dihydrofolate reductase 3
8632434 10.1021/jm950760y Dihydrofolate reductase 2
14584957 10.1021/jm030312n Unchecked 2
11754578 10.1021/jm010360c Dihydrofolate reductase 2
8632434 10.1021/jm950760y Bifunctional dihydrofolate reductase-thymidylate synthase 1
8632434 10.1021/jm950760y Toxoplasma gondii 1
8632434 10.1021/jm950760y Dihydrofolate reductase; P. carinii vs rat 1
8632434 10.1021/jm950760y Dihydrofolate reductase; T. gondii vs rat 1
14584957 10.1021/jm030312n Pneumocystis carinii 1
14584957 10.1021/jm030312n Toxoplasma gondii 1

Data from ChEMBL 36 via Core Engine