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Compound Detail

CHEMBL93889

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NC1=NC(c2ccccc2)N(c2ccc(Cl)cc2)C(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL93889
Phase Preclinical
Structure Type MOL
InChI Key VNPFRENABXECQF-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

299.8
MW (Da)
2.49
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.89
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 C15H14ClN5
MW 299.77
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.62

Activity Summary

Ki 7 meas. best 8.35
IC50 2 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 8.35 7.0529 4.5 7
Plasmodium falciparum
CHEMBL364
 IC50 7.57 7.465 27.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 4.5 nM 8.35 Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reduct... 10893311
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 4.5 nM 8.35 Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falcipa... 14736247
Plasmodium falciparum IC50 = 27.0 nM 7.57 Growth inhibition (IC50) against Plasmodium falciparum wild-type TM4/8.2 10893311
Plasmodium falciparum IC50 = 44.0 nM 7.36 Inhibition of Plasmodium falciparum T9/94 mutant 10893311
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 49.0 nM 7.31 Evaluated for inhibition constant (Ki mut) against A16V+S108T Mutant dihydrofola... 10893311
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 49.3 nM 7.31 Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Pla... 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 = 1866.0 nM 5.73 Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) ... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 2436.0 nM 5.61 Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L D... 14736247

Literature References

PubMed DOI Target Context # Activities
14736247 10.1021/jm030165t Bifunctional dihydrofolate reductase-thymidylate synthase 9
10893311 10.1021/jm0009181 Bifunctional dihydrofolate reductase-thymidylate synthase 6
28477572 10.1016/j.ejmech.2017.04.070 Unchecked 3
10893311 10.1021/jm0009181 Plasmodium falciparum 2
28477572 10.1016/j.ejmech.2017.04.070 Coxsackievirus B4 2
28477572 10.1016/j.ejmech.2017.04.070 MDCK 2
28477572 10.1016/j.ejmech.2017.04.070 Influenza A virus 2
28477572 10.1016/j.ejmech.2017.04.070 Influenza B virus 1
28477572 10.1016/j.ejmech.2017.04.070 Vesicular stomatitis virus 1
28477572 10.1016/j.ejmech.2017.04.070 HeLa 1
28477572 10.1016/j.ejmech.2017.04.070 Human respirovirus 3 1
28477572 10.1016/j.ejmech.2017.04.070 Mammalian orthoreovirus 1 1
28477572 10.1016/j.ejmech.2017.04.070 Sindbis virus 1
28477572 10.1016/j.ejmech.2017.04.070 Punta Toro virus 1
28477572 10.1016/j.ejmech.2017.04.070 Yellow fever virus 1
28477572 10.1016/j.ejmech.2017.04.070 Vero 1
28477572 10.1016/j.ejmech.2017.04.070 Respiratory syncytial virus 1

Data from ChEMBL 36 via Core Engine