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Compound Detail

CHEMBL282382

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CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)C(C)[C@@H]3O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL282382
Phase Preclinical
Structure Type MOL
InChI Key NIDRYBLTWYFCFV-KESLLWIESA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
4.38
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H26O5
MW 370.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 2.40

Activity Summary

IC50 9 meas. best 6.16
EC50 5 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT2
CHEMBL614184
 EC50 6.97 6.835 108.0 4
CCRF-CEM
CHEMBL382
 EC50 6.31 6.31 486.0 1
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 6.16 5.64 700.0 3
MT2
CHEMBL614184
 IC50 5.18 5.1575 6530.0 4
CCRF-CEM
CHEMBL382
 IC50 4.64 4.64 22810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT2 EC50 = 108.0 nM 6.97 Anti-HIV activity against HIV-I IIIB strain in MT2 cell line 8632437
MT2 EC50 = 108.0 nM 6.97 Anti-HIV activity against HIV-I G910-6 strain in MT2 cell line 8632437
MT2 EC50 = 135.0 nM 6.87 Anti-HIV activity against HIV-I H112-2 strain in MT2 cell line 8632437
MT2 EC50 = 297.0 nM 6.53 Anti-HIV activity against HIV-I A17 strain in MT2 cell line 8632437
CCRF-CEM EC50 = 486.0 nM 6.31 Anti-HIV activity against HIV-I RFII strain in CEM cell line 8632437
Human immunodeficiency virus type 1 protease IC50 = 700.0 nM 6.16 Inhibitory activity against DNA -dependent DNA polymerase (DDDP) of HIV-1 RT Nuc... 8632437
Human immunodeficiency virus type 1 protease IC50 = 970.0 nM 6.01 Inhibitory activity against RNA-dependent DNA polymerase (RDDP) of HIV-1 RT Nucl... 8632437
MT2 IC50 = 6530.0 nM 5.18 Anti-HIV activity against HIV-I H112-2 strain in MT2 cell line 8632437
MT2 IC50 = 6860.0 nM 5.16 Anti-HIV activity against HIV-I IIIB strain in MT2 cell line 8632437
MT2 IC50 = 6940.0 nM 5.16 Anti-HIV activity against HIV-I A17 strain in MT2 cell line 8632437
MT2 IC50 = 7420.0 nM 5.13 Anti-HIV activity against HIV-I G910-6 strain in MT2 cell line 8632437
Human immunodeficiency virus type 1 protease IC50 = 17600.0 nM 4.75 Inhibitory activity against TIBO-resistant HIV-1 RT Nucleic Acid polymerase 8632437
CCRF-CEM IC50 = 22810.0 nM 4.64 Anti-HIV activity against HIV-I RFII strain in CEM cell line 8632437

Literature References

PubMed DOI Target Context # Activities
8632437 10.1021/jm950797i MT2 8
8632437 10.1021/jm950797i Human immunodeficiency virus type 1 protease 6
8632437 10.1021/jm950797i ADMET 5
8632437 10.1021/jm950797i Nucleic Acid 4
8632437 10.1021/jm950797i CCRF-CEM 2
8632437 10.1021/jm950797i Human immunodeficiency virus type 1 reverse transcriptase 2
8632437 10.1021/jm950797i Avian myeloblastosis virus 2
8632437 10.1021/jm950797i DNA-directed RNA polymerase subunit beta 2

Data from ChEMBL 36 via Core Engine