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Compound Detail

CHEMBL342461

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

Basic Information

ChEMBL ID CHEMBL342461
Phase Preclinical
Structure Type MOL
InChI Key AKSZJHVGXHFNCX-HQVXLFILSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

810.9
MW (Da)
6.12
ALogP
15
HBA
2
HBD
239.3
PSA (Ų)
0.05
QED
3
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H51N6O12PS
MW 810.86
Aromatic Rings 2
Heavy Atoms 55
NP-Likeness 0.13

Activity Summary

EC50 3 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 EC50 7.47 6.76 34.0 2
MT4
CHEMBL388
 EC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM EC50 = 34.0 nM 7.47 Tested for anti-HIV -1 Activity in CEM-SS cell culture 11087582
MT4 EC50 = 250.0 nM 6.6 Tested for anti-HIV -1 Activity in MT-4 cell culture 11087582
CCRF-CEM EC50 = 900.0 nM 6.05 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