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Compound Detail

CHEMBL584391

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COc1cc(-c2ccc(C)cc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL584391
Phase Preclinical
Structure Type MOL
InChI Key QVXYJVHNRPNRJL-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
4.09
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H24N4O
MW 372.47
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.54

Activity Summary

IC50 11 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.22 9.22 0.6 2
Dihydrofolate reductase
CHEMBL2329
 IC50 7.66 7.66 22.0 3
Dihydrofolate reductase
CHEMBL3988594
 IC50 6.46 6.46 350.0 1
Dihydrofolate reductase
CHEMBL1681620
 IC50 6.39 6.39 410.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 5.85 5.85 1400.0 3
ADMET
CHEMBL612558
 IC50 4.27 4.27 54000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.6 nM 9.22 Inhibition of Candida glabrata DHFR 23375226
Unchecked IC50 = 0.6 nM 9.22 Inhibition of Candida glabrata DHFR -
Dihydrofolate reductase IC50 = 22.0 nM 7.66 Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) ass... 19560363
Dihydrofolate reductase IC50 = 22.0 nM 7.66 Inhibition of Candida albicans DHFR 23375226
Dihydrofolate reductase IC50 = 22.0 nM 7.66 Inhibition of Candida albicans DHFR -
Dihydrofolate reductase IC50 = 350.0 nM 6.46 Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of ... -
Dihydrofolate reductase IC50 = 410.0 nM 6.39 Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of ... -
Dihydrofolate reductase IC50 = 1410.0 nM 5.85 Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofola... 19560363
Dihydrofolate reductase IC50 = 1410.0 nM 5.85 Inhibition of human DHFR 23375226
Dihydrofolate reductase IC50 = 1400.0 nM 5.85 Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of ... -
ADMET IC50 = 54000.0 nM 4.27 Cytotoxicity against human MCF10A cells after 4 hrs by alamar blue assay 19560363

Literature References

PubMed DOI Target Context # Activities
23375226 10.1016/j.bmcl.2013.01.008 Unchecked 4
23375226 10.1016/j.bmcl.2013.01.008 Dihydrofolate reductase 3
19560363 10.1016/j.bmc.2009.06.021 Dihydrofolate reductase 2
- 10.1039/C3MD00104K Unchecked 2
19560363 10.1016/j.bmc.2009.06.021 Unchecked 1
19560363 10.1016/j.bmc.2009.06.021 Candida albicans 1
19560363 10.1016/j.bmc.2009.06.021 ADMET 1
23375226 10.1016/j.bmcl.2013.01.008 Candida albicans 1
23375226 10.1016/j.bmcl.2013.01.008 Nakaseomyces glabratus 1
- 10.1039/C3MD00104K Dihydrofolate reductase 1
- 10.1039/C3MD00104K Candida albicans 1
- 10.1039/C3MD00104K Nakaseomyces glabratus 1

Data from ChEMBL 36 via Core Engine