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Compound Detail

CHEMBL93484

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CC1N=C(N)N=C(N)N1c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL93484
Phase Preclinical
Structure Type MOL
InChI Key WHWDLTBBQLJYCJ-UHFFFAOYSA-N
5
Targets
12
Activities
3
Assay Types
2
PK Parameters
19
Publications
0
Known Names

Molecular Properties

237.7
MW (Da)
1.14
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H12ClN5
MW 237.69
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.59

Activity Summary

Ki 7 meas. best 8.39
EC50 3 meas. best 5.31
IC50 2 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 8.39 6.9814 4.1 7
Plasmodium falciparum
CHEMBL364
 IC50 6.46 6.46 347.0 2
Unchecked
CHEMBL612545
 EC50 5.31 5.31 4900.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 5.17 5.17 6800.0 1
Influenza B virus
CHEMBL613129
 EC50 4.77 4.77 17000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.31 mL.min-1.g-1 Homo sapiens
CL 3.0 uL.min-1.(10^6cells)-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 4.1 nM 8.39 Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reduct... 10893311
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 4.1 nM 8.39 Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falcipa... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 127.0 nM 6.9 Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falci... 10893311
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 127.0 nM 6.9 Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Pla... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 134.0 nM 6.87 Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) o... 14736247
Plasmodium falciparum IC50 = 348.0 nM 6.46 Growth inhibition (IC50) against Plasmodium falciparum wild-type TM4/8.2 10893311
Plasmodium falciparum IC50 = 347.0 nM 6.46 Inhibition of Plasmodium falciparum T9/94 mutant 10893311
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 1582.0 nM 5.8 Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) ... 14736247
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 2427.0 nM 5.62 Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L D... 14736247
Unchecked EC50 = 4900.0 nM 5.31 Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... 28477572
Respiratory syncytial virus EC50 = 6800.0 nM 5.17 Antiviral activity against Respiratory syncytial virus infected in human HeLa ce... 28477572
Influenza B virus EC50 = 17000.0 nM 4.77 Antiviral activity against Influenza B virus B/Ned/537/05 infected in MDCK cells... 28477572

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
- 10.6019/CHEMBL3301361 ADMET 3
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 Influenza A virus 2
28477572 10.1016/j.ejmech.2017.04.070 MDCK 2
28477572 10.1016/j.ejmech.2017.04.070 Coxsackievirus B4 2
28477572 10.1016/j.ejmech.2017.04.070 Respiratory syncytial virus 1
28477572 10.1016/j.ejmech.2017.04.070 Vero 1
28477572 10.1016/j.ejmech.2017.04.070 Yellow fever virus 1
28477572 10.1016/j.ejmech.2017.04.070 Punta Toro virus 1
28477572 10.1016/j.ejmech.2017.04.070 Sindbis virus 1
28477572 10.1016/j.ejmech.2017.04.070 Mammalian orthoreovirus 1 1
28477572 10.1016/j.ejmech.2017.04.070 Human respirovirus 3 1
28477572 10.1016/j.ejmech.2017.04.070 HeLa 1
28477572 10.1016/j.ejmech.2017.04.070 Vesicular stomatitis virus 1
28477572 10.1016/j.ejmech.2017.04.070 Influenza B virus 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine