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Compound Detail

CHEMBL118602

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CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118602
Phase Preclinical
Structure Type MOL
InChI Key HINDTDSSQJLTID-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
3.38
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N4O2
MW 364.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.44

Activity Summary

IC50 8 meas. best 7.3
Ki 4 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 8.46 6.81 3.5 4
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 IC50 7.3 5.8071 50.0 7
Plasmodium falciparum
CHEMBL364
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 3.5 nM 8.46 Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR) 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 50.0 nM 7.3 In vitro antimalarial activity against Plasmodium falciparum Csl-2 triple DHFR m... 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 60.1 nM 7.22 Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DH... 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 120.0 nM 6.92 In vitro antimalarial activity against Plasmodium falciparum K1CB1 double DHFR m... 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 732.5 nM 6.13 Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R ... 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 760.0 nM 6.12 In vitro antimalarial activity relative to trimethoprim against Plasmodium falci... 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 3737.7 nM 5.43 Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I1... 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 5060.0 nM 5.3 In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 wtDHFR 14711307
Plasmodium falciparum IC50 = 5000.0 nM 5.3 Antimicrobial activity against Plasmodium falciparum 20185316
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 5370.0 nM 5.27 In vitro antimalarial activity against Plasmodium falciparum Csl-2 triple DHFR m... 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 11300.0 nM 4.95 In vitro antimalarial activity against Plasmodium falciparum Vl/S with quadruple... 14711307
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 16260.0 nM 4.79 In vitro antimalarial activity against Plasmodium falciparum K1CB1 double DHFR m... 14711307

Literature References

PubMed DOI Target Context # Activities
14711307 10.1021/jm0303352 Bifunctional dihydrofolate reductase-thymidylate synthase 16
20185316 10.1016/j.bmc.2010.01.068 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine