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Compound Detail

CHEMBL70421

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CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70421
Phase Preclinical
Structure Type MOL
InChI Key BYEIJZFKOAXBBV-ATZCPNFKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
-0.79
ALogP
6
HBA
6
HBD
158.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H25N3O6S
MW 363.44
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 0.49

Activity Summary

EC50 1 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human gammaherpesvirus 4
CHEMBL613124
 EC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human gammaherpesvirus 4 EC50 = 50000.0 nM 4.3 Effective concentration of compound against Epstein Barr virus was determined 10377226

Literature References

PubMed DOI Target Context # Activities
10377226 10.1021/jm9806749 Human gammaherpesvirus 4 1
10377226 10.1021/jm9806749 ADMET 1
1588566 10.1021/jm00088a028 Regulatory protein BlaR1 1
1588566 10.1021/jm00088a028 NON-PROTEIN TARGET 1
1588566 10.1021/jm00088a028 Isopenicillin N synthase 1

Data from ChEMBL 36 via Core Engine