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Compound Detail

CHEMBL158691

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CC(C)C1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL158691
Phase Preclinical
Structure Type MOL
InChI Key RXPAPCCJXCSKEB-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

279.8
MW (Da)
2.16
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18ClN5
MW 279.78
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.61

Activity Summary

Ki 5 meas. best 7.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 7.59 6.592 25.5 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 25.5 nM 7.59 Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falcipa... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 196.0 nM 6.71 Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) o... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 213.0 nM 6.67 Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) ... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 472.0 nM 6.33 Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L D... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 2177.0 nM 5.66 Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Pla... 14736247

Literature References

PubMed DOI Target Context # Activities
14736247 10.1021/jm030165t Bifunctional dihydrofolate reductase-thymidylate synthase 9

Data from ChEMBL 36 via Core Engine