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Compound Detail

CHEMBL360887

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CCc1c(Cc2cc(C)cc(C)c2)n(COC/C=C/c2ccc(O[P@](=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]3C=C[C@H](n4cc(C)c(=O)[nH]c4=O)O3)cc2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL360887
Phase Preclinical
Structure Type MOL
InChI Key HSSJKQFPAFDZBP-WBBDWNEVSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

850.9
MW (Da)
6.13
ALogP
14
HBA
2
HBD
190.0
PSA (Ų)
0.07
QED
3
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H51N4O11PS
MW 850.93
Aromatic Rings 4
Heavy Atoms 59
NP-Likeness 0.18

Activity Summary

EC50 8 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.3 7.0667 5.0 6
Human immunodeficiency virus 2
CHEMBL380
 EC50 7.0 6.2 100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 5.0 nM 8.3 Effective concentration of compound to inhibit human immunodeficiency virus HIV-... 15715487
Human immunodeficiency virus 1 EC50 = 10.0 nM 8.0 Effective concentration of compound to inhibit human immunodeficiency virus HIV-... 15715487
Human immunodeficiency virus 1 EC50 = 40.0 nM 7.4 Effective concentration of compound to inhibit human immunodeficiency virus HIV-... 15715487
Human immunodeficiency virus 2 EC50 = 100.0 nM 7.0 Effective concentration of compound to inhibit human immunodeficiency virus HIV-... 15715487
Human immunodeficiency virus 1 EC50 = 200.0 nM 6.7 Effective concentration of compound to inhibit human immunodeficiency virus HIV-... 15715487
Human immunodeficiency virus 1 EC50 = 300.0 nM 6.52 Effective concentration of compound to inhibit human immunodeficiency virus HIV-... 15715487
Human immunodeficiency virus 1 EC50 = 3300.0 nM 5.48 Effective concentration of compound to inhibit human immunodeficiency virus HIV-... 15715487
Human immunodeficiency virus 2 EC50 = 4000.0 nM 5.4 Effective concentration of compound to inhibit human immunodeficiency virus HIV-... 15715487

Literature References

PubMed DOI Target Context # Activities
15715487 10.1021/jm040845b Human immunodeficiency virus 1 6
15715487 10.1021/jm040845b Human immunodeficiency virus 2 6
15715487 10.1021/jm040845b CCRF-CEM 1
15715487 10.1021/jm040845b MT4 1

Data from ChEMBL 36 via Core Engine