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Compound Detail

CHEMBL23867

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Cc1c(CNc2cccc3ccccc23)cnc2nc(N)nc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23867
Phase Preclinical
Structure Type MOL
InChI Key NKRNRLZUZGBLHL-UHFFFAOYSA-N
6
Targets
16
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
3.26
ALogP
6
HBA
3
HBD
102.7
PSA (Ų)
0.53
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 C19H18N6
MW 330.39
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.86

Activity Summary

IC50 16 meas. best 9.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL5457
 IC50 9.09 9.09 0.8 1
Dihydrofolate reductase
CHEMBL202
 IC50 8.37 8.37 4.3 1
Toxoplasma gondii
CHEMBL612888
 IC50 7.92 7.46 12.0 2
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.84 7.535 14.5 4
Dihydrofolate reductase
CHEMBL2363
 IC50 7.53 7.3875 29.6 4
Dihydrofolate reductase
CHEMBL1926
 IC50 6.66 6.345 220.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 0.81 nM 9.09 Antimycobacterial activity against Mycobacterium avium complex dihydrofolate red... 11754578
Dihydrofolate reductase IC50 = 4.3 nM 8.37 Antimycobacterial activity against human dihydrofolate reductase (hDHFR) 11754578
Toxoplasma gondii IC50 = 12.0 nM 7.92 Inhibition of Toxoplasma gondii cell growth 8632434
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 14.5 nM 7.84 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii 7752201
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 14.5 nM 7.84 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 14.49 nM 7.84 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 29.6 nM 7.53 Inhibitory activity against Dihydrofolate reductase from rat liver 7752201
Dihydrofolate reductase IC50 = 29.6 nM 7.53 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 29.6 nM 7.53 Inhibition of rat liver dihydrofolate reductase 15743188
Toxoplasma gondii IC50 = 100.0 nM 7.0 Inhibitory activity against cultured Toxoplasma gondii 7752201
Dihydrofolate reductase IC50 = 110.0 nM 6.96 Inhibitory activity against rat liver dihydrofolate reductase 8632434
Dihydrofolate reductase IC50 = 220.0 nM 6.66 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase 8632434
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 240.0 nM 6.62 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase 8632434
Dihydrofolate reductase IC50 = 573.0 nM 6.24 Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii 7752201
Dihydrofolate reductase IC50 = 573.0 nM 6.24 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 572.8 nM 6.24 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
11754578 10.1021/jm010360c Dihydrofolate reductase 3
7752201 10.1021/jm00010a022 Dihydrofolate reductase 2
8632434 10.1021/jm950760y Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
7752201 10.1021/jm00010a022 Bifunctional dihydrofolate reductase-thymidylate synthase 1
7752201 10.1021/jm00010a022 Toxoplasma gondii 1
7752201 10.1021/jm00010a022 Dihydrofolate reductase; P. carinii vs rat 1
7752201 10.1021/jm00010a022 Dihydrofolate reductase; T. gondii vs rat 1
7752201 10.1021/jm00010a022 Unchecked 1
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

Data from ChEMBL 36 via Core Engine