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Compound Detail

CHEMBL336008

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Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(OCCSC(=O)C(C)(C)C)Oc3ccc(C[C@H](N)C(=O)OC(C)(C)C)cc3)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336008
Phase Preclinical
Structure Type MOL
InChI Key DSSLIPVLWYAUOF-OLBPLWILSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

710.8
MW (Da)
4.55
ALogP
14
HBA
2
HBD
227.0
PSA (Ų)
0.07
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H43N6O10PS
MW 710.75
Aromatic Rings 2
Heavy Atoms 48
NP-Likeness 0.32

Activity Summary

EC50 3 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 EC50 8.4 6.985 4.0 2
MT4
CHEMBL388
 EC50 7.38 7.38 42.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM EC50 = 4.0 nM 8.4 Tested for anti-HIV -1 Activity in CEM-SS cell culture 11087582
MT4 EC50 = 42.0 nM 7.38 Tested for anti-HIV -1 Activity in MT-4 cell culture 11087582
CCRF-CEM EC50 = 2700.0 nM 5.57 Tested for anti-HIV -1 Activity in CEM/TK- cell culture 11087582

Literature References

PubMed DOI Target Context # Activities
11087582 10.1021/jm000996o CCRF-CEM 4
11087582 10.1021/jm000996o MT4 2
11087582 10.1021/jm000996o No relevant target 1

Data from ChEMBL 36 via Core Engine