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Compound Detail

CHEMBL6396

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Cc1cc(O)nc2c3c(ccc12)OC(C)(C)[C@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6396
Phase Preclinical
Structure Type MOL
InChI Key QUNWSCRURXSLAV-QFSSIGTRSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

635.7
MW (Da)
5.16
ALogP
11
HBA
1
HBD
147.6
PSA (Ų)
0.35
QED
3
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H41NO10
MW 635.71
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness 1.11

Activity Summary

EC50 1 meas. best 9.62
IC50 1 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 EC50 9.62 9.62 0.2 1
H9
CHEMBL614806
 IC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 EC50 = 0.24 nM 9.62 Concentration required to inhibit HIV-1 replication in H9 lymphocyte cells 10843202
H9 IC50 = 28000.0 nM 4.55 Concentration required to inhibit uninfected H9 cell growth 10843202

Literature References

PubMed DOI Target Context # Activities
10843202 10.1016/s0960-894x(00)00126-8 H9 2
10843202 10.1016/s0960-894x(00)00126-8 ADMET 1

Data from ChEMBL 36 via Core Engine