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Compound Detail

CHEMBL4460601

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CCc1nc(N)nc(N)c1-c1ccc(OCCCOc2ccc(-c3c(N)nc(N)nc3CC)cc2)cc1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4460601
Phase Preclinical
Structure Type MOL
InChI Key OWAPAYVEEWCEFT-UHFFFAOYSA-N
Parent Compound CHEMBL4597216
Active Moiety CHEMBL4597216
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
3.90
ALogP
10
HBA
4
HBD
174.1
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34Cl2N8O2
MW 573.53
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.38

Activity Summary

Ki 6 meas. best 9.4
IC50 5 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.4 8.82 0.4 5
Dihydrofolate reductase
CHEMBL202
 Ki 7.47 7.47 33.6 1
Plasmodium falciparum
CHEMBL364
 IC50 7.46 6.69 35.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.4 nM 9.4 Inhibition of Plasmodium falciparum TM4/8.2 wild type DHFR NCSI haplotype assess... 30613332
Unchecked Ki = 1.34 nM 8.87 Inhibition of Plasmodium falciparum K1CB1 DHFR NRNI haplotype C59R/S108N double ... 30613332
Unchecked Ki = 1.35 nM 8.87 Inhibition of Plasmodium falciparum W2 DHFR IRNI haplotype N51I/C59R/S108N tripl... 30613332
Unchecked Ki = 2.66 nM 8.57 Inhibition of Plasmodium falciparum CSL-2 DHFR NRNL haplotype C59R/S108N/I164L t... 30613332
Unchecked Ki = 4.1 nM 8.39 Inhibition of Plasmodium falciparum V1/S DHFR IRNL haplotype N51I/C59R/S108N/I16... 30613332
Dihydrofolate reductase Ki = 33.6 nM 7.47 Inhibition of human DHFR assessed as reduction in NADPH consumption by spectroph... 30613332
Plasmodium falciparum IC50 = 35.0 nM 7.46 Antiplasmodial activity against Plasmodium falciparum TM4/8.2 harboring wild typ... 30613332
Plasmodium falciparum IC50 = 300.0 nM 6.52 Antiplasmodial activity against Plasmodium falciparum W2 harboring DHFR IRNI hap... 30613332
Plasmodium falciparum IC50 = 310.0 nM 6.51 Antiplasmodial activity against Plasmodium falciparum CSL-2 harboring DHFR NRNL ... 30613332
Plasmodium falciparum IC50 = 330.0 nM 6.48 Antiplasmodial activity against Plasmodium falciparum K1CB1 harboring DHFR NRNI ... 30613332
Plasmodium falciparum IC50 = 330.0 nM 6.48 Antiplasmodial activity against Plasmodium falciparum V1/S harboring DHFR IRNL h... 30613332

Literature References

PubMed DOI Target Context # Activities
30613332 10.1021/acsmedchemlett.8b00389 Unchecked 7
30613332 10.1021/acsmedchemlett.8b00389 Plasmodium falciparum 5
30613332 10.1021/acsmedchemlett.8b00389 Dihydrofolate reductase 1
30613332 10.1021/acsmedchemlett.8b00389 Vero 1

Data from ChEMBL 36 via Core Engine