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Compound Detail

CHEMBL82396

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CC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=O)n(c23)C[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL82396
Phase Preclinical
Structure Type MOL
InChI Key FRCNLKVXRALXMC-NSHDSACASA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

305.8
MW (Da)
3.15
ALogP
3
HBA
1
HBD
41.0
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20ClN3O
MW 305.81
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.27

Activity Summary

IC50 3 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 IC50 6.75 6.75 180.0 2
Unchecked
CHEMBL612545
 IC50 6.74 6.74 182.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 IC50 = 180.0 nM 6.75 Ability to block replication of HIV-1 virus in mock infected MT-4 cells 1956037
MT4 IC50 = 180.0 nM 6.75 Compound was tested for its anti HIV-1 activity in MT-4 cells. -
Unchecked IC50 = 181.97 nM 6.74 Inhibition of HIV reverse transcriptase 20060625

Literature References

PubMed DOI Target Context # Activities
7520081 10.1021/jm00042a005 Human immunodeficiency virus type 1 reverse transcriptase 1
1956037 10.1021/jm00115a007 MT4 1
- 10.1016/S0960-894X(01)80460-1 MT4 1
20060625 10.1016/j.ejmech.2009.12.028 Unchecked 1

Data from ChEMBL 36 via Core Engine