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Compound Detail

CHEMBL459818

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Cc1nccc2c1[nH]c1cc(C34CCC(C(=O)O)(OC3=O)C4(C)C)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL459818
Phase Preclinical
Structure Type MOL
InChI Key GOEJYGFKWDCKIU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
3.46
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.68
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 C21H20N2O4
MW 364.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 1.45

Activity Summary

IC50 1 meas. best 4.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 IC50 4.23 4.23 58900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 IC50 = 58900.0 nM 4.23 Cytotoxicity against human H9 cells 11473435

Literature References

PubMed DOI Target Context # Activities
11473435 10.1021/np0101189 H9 1
11473435 10.1021/np0101189 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine