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Compound Detail

CHEMBL4782529

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Br.CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(F)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4782529
Phase Preclinical
Structure Type MOL
InChI Key RQHFSJSTOJJUHE-UHFFFAOYSA-N
Parent Compound CHEMBL4803414
Active Moiety CHEMBL4803414
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

343.8
MW (Da)
1.86
ALogP
7
HBA
2
HBD
98.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H20BrClFN5O2
MW 424.70
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.78

Activity Summary

IC50 7 meas. best 10.47
Ki 7 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 10.47 9.3767 0.0 6
Unchecked
CHEMBL612545
 Ki 9.4 9.0933 0.4 6
Vero
CHEMBL391
 IC50 4.67 4.67 21400.0 1
Dihydrofolate reductase
CHEMBL202
 Ki 4.42 4.42 37600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.034 nM 10.47 Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er... 32294614
Plasmodium falciparum IC50 = 0.24 nM 9.62 Antimalarial activity against Plasmodium falciparum W2 harboring DHFR N51I/C59R/... 32294614
Plasmodium falciparum IC50 = 0.26 nM 9.59 Antimalarial activity against Plasmodium falciparum K1CB1 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 0.28 nM 9.55 Antimalarial activity against Plasmodium falciparum T9/94 RC17 harboring DHFR A1... 32294614
Unchecked Ki = 0.4 nM 9.4 Inhibition of Plasmodium falciparum DHFR expressed in Escherichia coli BL21 usin... 32294614
Unchecked Ki = 0.4 nM 9.4 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N mutant expressed in Esc... 32294614
Unchecked Ki = 0.9 nM 9.05 Inhibition of Plasmodium falciparum DHFR C59R/S108T mutant expressed in Escheric... 32294614
Unchecked Ki = 0.9 nM 9.05 Inhibition of Plasmodium falciparum DHFR C59R/S108N/I164L mutant expressed in Es... 32294614
Unchecked Ki = 1.2 nM 8.92 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N/I164L mutant expressed ... 32294614
Unchecked Ki = 1.8 nM 8.74 Inhibition of Plasmodium falciparum DHFR A16V/S108T mutant expressed in Escheric... 32294614
Plasmodium falciparum IC50 = 3.0 nM 8.52 Antimalarial activity against Plasmodium falciparum V1/S harboring DHFR N51I/C59... 32294614
Plasmodium falciparum IC50 = 3.1 nM 8.51 Antimalarial activity against Plasmodium falciparum CsI-2 harboring DHFR C59R/S1... 32294614
Vero IC50 = 21400.0 nM 4.67 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 32294614
Dihydrofolate reductase Ki = 37600.0 nM 4.42 Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substra... 32294614

Literature References

PubMed DOI Target Context # Activities
32294614 10.1016/j.ejmech.2020.112263 Unchecked 9
32294614 10.1016/j.ejmech.2020.112263 Plasmodium falciparum 6
32294614 10.1016/j.ejmech.2020.112263 ADMET 3
32294614 10.1016/j.ejmech.2020.112263 Dihydrofolate reductase 1
32294614 10.1016/j.ejmech.2020.112263 Vero 1

Data from ChEMBL 36 via Core Engine