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Compound Detail

CHEMBL3763555

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CC1(C)CCC[C@@]2(C)C1=C[C@H]1C(=O)[C@H](c3ccccc3F)[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3763555
Phase Preclinical
Structure Type MOL
InChI Key NXLKFLJFJXVCLO-JPUXWFAOSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
4.88
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23FO
MW 298.40
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.74

Activity Summary

IC50 3 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.77 4.76 17000.0 2
A549
CHEMBL392
 IC50 4.44 4.44 36000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 17000.0 nM 4.77 Cytotoxicity against human HCT116 cells assessed as inhibition of cell growth af... -
NON-PROTEIN TARGET IC50 = 18000.0 nM 4.75 Cytotoxicity against human THP1 cells assessed as inhibition of cell growth afte... -
A549 IC50 = 36000.0 nM 4.44 Cytotoxicity against human A549 cells assessed as inhibition of cell growth afte... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C5MD00289C NON-PROTEIN TARGET 3
- 10.1039/C5MD00289C A549 1

Data from ChEMBL 36 via Core Engine