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Compound Detail

CHEMBL268914

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CC1(C)N=C(N)N=C(N)N1c1cccc(C#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL268914
Phase Preclinical
Structure Type MOL
InChI Key NCLZDLNUFXETQQ-UHFFFAOYSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

242.3
MW (Da)
0.74
ALogP
6
HBA
2
HBD
103.8
PSA (Ų)
0.76
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 C12H14N6
MW 242.29
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.92

Activity Summary

Ki 6 meas. best 6.94
IC50 1 meas. best 4.7
Kd 1 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2575
 Ki 6.94 6.94 114.8 1
Dihydrofolate reductase
CHEMBL1809
 Ki 6.93 6.1533 117.5 3
Dihydrofolate reductase
CHEMBL2902
 Ki 5.31 5.31 4897.8 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL4614
 Ki 5.22 5.22 6025.6 1
Dihydrofolate reductase
CHEMBL1809
 Kd 5.06 5.06 8740.0 1
Dihydrofolate reductase
CHEMBL1809
 IC50 4.7 4.7 20190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 114.82 nM 6.94 Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... 6420569
Dihydrofolate reductase Ki = 117.49 nM 6.93 Inhibition of dihydrofolate reductase from Pneumocystis carinii. 7699713
Dihydrofolate reductase Ki = 958.0 nM 6.02 Inhibition of Escherichia coli DHFR assessed as NADP formation by quadratic Morr... 26414808
Dihydrofolate reductase Ki = 3090.3 nM 5.51 Inhibition constant against binding of Escherichia coli dihydrofolate reductase 3290487
Dihydrofolate reductase Ki = 4897.79 nM 5.31 Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR) 6420569
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 6025.6 nM 5.22 Inhibition of dihydrofolate reductase (DHFR) from Leishmania major 3599028
Dihydrofolate reductase Kd = 8740.0 nM 5.06 Binding affinity to Escherichia coli DHFR at 500 uM using spyro orange reporter ... 26414808
Dihydrofolate reductase IC50 = 20190.0 nM 4.7 Inhibition of Escherichia coli DHFR assessed as NADP formation 26414808

Literature References

PubMed DOI Target Context # Activities
26414808 10.1016/j.ejmech.2015.08.021 Dihydrofolate reductase 4
6796688 10.1021/jm00144a010 Lacticaseibacillus casei 2
3934385 10.1021/jm00150a026 Escherichia coli 2
6699880 10.1021/jm00369a019 Dihydrofolate reductase 2
6420569 10.1021/jm00368a006 Dihydrofolate reductase 2
7699713 10.1021/jm00006a016 Dihydrofolate reductase 1
3599028 10.1021/jm00390a017 Bifunctional dihydrofolate reductase-thymidylate synthase 1
6796688 10.1021/jm00144a010 Dihydrofolate reductase 1
7057420 10.1021/jm00344a012 L5178Y 1
6864738 10.1021/jm00361a012 Dihydrofolate reductase 1
9379435 10.1021/jm970211n Dihydrofolate reductase 1
7057421 10.1021/jm00344a013 L5178Y 1
3934385 10.1021/jm00150a026 Dihydrofolate reductase type 1 1
3290487 10.1021/jm00402a025 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine