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Compound Detail

CHEMBL5572628

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N#Cc1ccc(CNC(=O)c2ncc3nc(N4CCNC(CO)C4)ccc3c2O)cn1

Basic Information

ChEMBL ID CHEMBL5572628
Phase Preclinical
Structure Type MOL
InChI Key RDNLUHNQWZKHAO-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
0.30
ALogP
9
HBA
4
HBD
147.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N7O3
MW 419.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.99

Activity Summary

EC50 1 meas. best 4.89
IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Egl nine homolog 1
CHEMBL5697
IC50 8.4 8.4 4.0 1
Unchecked
CHEMBL612545
EC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
38189253 10.1021/acs.jmedchem.3c01932 ADMET 2
38189253 10.1021/acs.jmedchem.3c01932 Egl nine homolog 1 1
38189253 10.1021/acs.jmedchem.3c01932 Unchecked 1
38189253 10.1021/acs.jmedchem.3c01932 No relevant target 1

Data from ChEMBL 36 via Core Engine