Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3827532

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccc(C(=O)O)cc2)ccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3827532
Phase Preclinical
Structure Type MOL
InChI Key KQGRJTMRAQWNLV-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
3.17
ALogP
6
HBA
3
HBD
124.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N4O3
MW 402.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.29

Activity Summary

Ki 9 meas. best 9.01
IC50 1 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 Ki 9.01 9.01 1.0 1
Dihydrofolate reductase
CHEMBL1681620
 Ki 8.41 7.6443 3.9 7
Dihydrofolate reductase
CHEMBL202
 Ki 6.7 6.7 200.8 1
Dihydrofolate reductase
CHEMBL202
 IC50 6.06 6.06 870.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.65 hr Mus musculus
T1/2 1.45 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 0.98 nM 9.01 Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL... 27437079
Dihydrofolate reductase Ki = 3.89 nM 8.41 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Dihydrofolate reductase Ki = 4.77 nM 8.32 Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia co... 27437079
Dihydrofolate reductase Ki = 4.76 nM 8.32 Inhibition of TMP/methicillin-resistant Staphylococcus aureus wild type DHFR ass... 27308944
Dihydrofolate reductase Ki = 11.75 nM 7.93 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F... 27308944
Dihydrofolate reductase Ki = 130.9 nM 6.88 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Dihydrofolate reductase Ki = 142.2 nM 6.85 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F... 27308944
Dihydrofolate reductase Ki = 158.3 nM 6.8 Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H... 27308944
Dihydrofolate reductase Ki = 200.77 nM 6.7 Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation us... 27437079
Dihydrofolate reductase IC50 = 870.0 nM 6.06 Enzyme Inhibition: Enzyme activity and inhibition assays were performed by monit... -

Literature References

PubMed DOI Target Context # Activities
27308944 10.1021/acs.jmedchem.6b00688 Staphylococcus aureus 12
27437079 10.1021/acsmedchemlett.6b00120 ADMET 8
27437079 10.1021/acsmedchemlett.6b00120 Escherichia coli 6
27308944 10.1021/acs.jmedchem.6b00688 Dihydrofolate reductase 6
27437079 10.1021/acsmedchemlett.6b00120 Dihydrofolate reductase 3
27437079 10.1021/acsmedchemlett.6b00120 Staphylococcus aureus 1
27437079 10.1021/acsmedchemlett.6b00120 HepG2 1
27437079 10.1021/acsmedchemlett.6b00120 Cytochrome P450 3A4 1
27437079 10.1021/acsmedchemlett.6b00120 Cytochrome P450 2D6 1
27437079 10.1021/acsmedchemlett.6b00120 Unchecked 1

Data from ChEMBL 36 via Core Engine