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Compound Detail

CHEMBL180477

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CCc1c(Cc2cc(C)cc(C)c2)n(COC/C=C/c2ccc(O)cc2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180477
Phase Preclinical
Structure Type MOL
InChI Key FRZCRCSOCUJYDU-AATRIKPKSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
3.70
ALogP
5
HBA
2
HBD
84.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N2O4
MW 420.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.02

Activity Summary

EC50 6 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.7 7.2233 2.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Effective concentration of compound to inhibit human immunodeficiency virus HIV-... 15715487
Human immunodeficiency virus 1 EC50 = 6.0 nM 8.22 Effective concentration of compound to inhibit human immunodeficiency virus HIV-... 15715487
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 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 = 400.0 nM 6.4 Effective concentration of compound to inhibit human immunodeficiency virus HIV-... 15715487
Human immunodeficiency virus 1 EC50 = 2400.0 nM 5.62 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 3
15715487 10.1021/jm040845b CCRF-CEM 1
15715487 10.1021/jm040845b MT4 1

Data from ChEMBL 36 via Core Engine