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Compound Detail

CHEMBL3142419

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CC1=CN([C@H]2C[C@H](O)[C@@H](COC(=O)C[C@@]3(C)C[C@@](C)(O)CO3)O2)C(=O)NC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3142419
Phase Preclinical
Structure Type MOL
InChI Key DDEDTJRAGRERCB-HFGWPOCOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
0.25
ALogP
7
HBA
3
HBD
117.6
PSA (Ų)
0.58
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 C18H28N2O7
MW 384.43
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 1.41

Activity Summary

EC50 3 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT2
CHEMBL614184
 EC50 5.4 5.4 4000.0 1
C8166
CHEMBL614533
 EC50 5.1 5.1 8000.0 1
JM1
CHEMBL614589
 EC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT2 EC50 = 4000.0 nM 5.4 Anti-HIV activity against HIV-2 infected MT2 cell lines -
C8166 EC50 = 8000.0 nM 5.1 Anti-HIV activity against HIV-1 infected C8166 cell lines -
JM1 EC50 = 40000.0 nM 4.4 Anti-HIV activity against HIV-1 infected JM cell lines -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00443-X C8166 2
- 10.1016/0960-894X(96)00443-X JM1 2
- 10.1016/0960-894X(96)00443-X MT2 2

Data from ChEMBL 36 via Core Engine