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Compound Detail

CHEMBL5592380

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O=C(O)c1cn(-c2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)cc2)cc(O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5592380
Phase Preclinical
Structure Type MOL
InChI Key WMJGDYGFLDYARQ-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
1.95
ALogP
6
HBA
3
HBD
111.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N3O5
MW 419.44
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.68

Activity Summary

IC50 1 meas. best 6.5
Kd 1 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.5 6.5 320.0 1
Unchecked
CHEMBL612545
 Kd 6.17 6.17 670.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 320.0 nM 6.5 Inhibition of human Avi-tagged MUS81 (246 to 551 residues)/2x8His-tagged EME1 (2... 39015284
Unchecked Kd = 670.0 nM 6.17 Binding affinity to human Avi-tagged MUS81 (246 to 551 residues)/2x8His-tagged E... 39015284

Literature References

PubMed DOI Target Context # Activities
39015284 10.1021/acsmedchemlett.3c00453 Unchecked 3
39015284 10.1021/acsmedchemlett.3c00453 ADMET 3
39015284 10.1021/acsmedchemlett.3c00453 No relevant target 2
39015284 10.1021/acsmedchemlett.3c00453 Voltage-gated inwardly rectifying potassium channel KCNH2 1
39015284 10.1021/acsmedchemlett.3c00453 Prostaglandin G/H synthase 2 1
39015284 10.1021/acsmedchemlett.3c00453 Insulin receptor 1
39015284 10.1021/acsmedchemlett.3c00453 GABA-A receptor; anion channel 1
39015284 10.1021/acsmedchemlett.3c00453 Glutamate [NMDA] receptor 1
39015284 10.1021/acsmedchemlett.3c00453 Voltage-gated L-type calcium channel 1

Data from ChEMBL 36 via Core Engine