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Compound Detail

CHEMBL301769

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Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4ccccc43)cnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301769
Phase Preclinical
Structure Type MOL
InChI Key NXCCIJQEAKMFGW-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
3.41
ALogP
7
HBA
2
HBD
106.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H17N7
MW 367.42
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.45

Activity Summary

IC50 12 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL5457
 IC50 7.92 7.92 12.0 2
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.41 7.3833 39.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 7.1 6.89 79.0 2
Dihydrofolate reductase
CHEMBL2364669
 IC50 5.58 5.58 2600.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 5.52 5.44 3000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 12.0 nM 7.92 Inhibitory activity against DHFR (Dihydrofolate reductase) from Mycobacterium av... 10579848
Dihydrofolate reductase IC50 = 12.0 nM 7.92 Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductas... 15115391
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 39.0 nM 7.41 Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase ... 15115391
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 43.0 nM 7.37 Inhibitory activity against DHFR (Dihydrofolate reductase) from Toxoplasma gondi... 10579848
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 43.0 nM 7.37 Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gon... 12699390
Dihydrofolate reductase IC50 = 79.0 nM 7.1 Concentration required to inhibit the Pneumocystis carinii Dihydrofolate reducta... 15115391
Dihydrofolate reductase IC50 = 210.0 nM 6.68 Inhibitory activity against DHFR (Dihydrofolate reductase) from Pneumocystis car... 10579848
Dihydrofolate reductase IC50 = 2600.0 nM 5.58 In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase. 11754594
Dihydrofolate reductase IC50 = 3000.0 nM 5.52 Concentration required to inhibit the rat liver Dihydrofolate reductase by 50% w... 15115391
Dihydrofolate reductase IC50 = 4400.0 nM 5.36 Inhibitory activity against DHFR (Dihydrofolate reductase) from Rat liver 10579848

Literature References

PubMed DOI Target Context # Activities
10579848 10.1021/jm990331q Dihydrofolate reductase 3
10579848 10.1021/jm990331q Unchecked 3
15115391 10.1021/jm030599o Dihydrofolate reductase 3
15115391 10.1021/jm030599o Unchecked 3
20363634 10.1016/j.bmc.2010.03.031 Unchecked 3
20363634 10.1016/j.bmc.2010.03.031 Dihydrofolate reductase 3
11754594 10.1021/jm010407u Dihydrofolate reductase 2
10579848 10.1021/jm990331q Bifunctional dihydrofolate reductase-thymidylate synthase 1
15115391 10.1021/jm030599o Bifunctional dihydrofolate reductase-thymidylate synthase 1
12699390 10.1021/jm020466n Bifunctional dihydrofolate reductase-thymidylate synthase 1
12699390 10.1021/jm020466n Dihydrofolate reductase; T. gondii vs rat 1
20363634 10.1016/j.bmc.2010.03.031 Bifunctional dihydrofolate reductase-thymidylate synthase 1
20185316 10.1016/j.bmc.2010.01.068 Pneumocystis carinii 1
20185316 10.1016/j.bmc.2010.01.068 Toxoplasma gondii 1

Data from ChEMBL 36 via Core Engine