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Compound Detail

CHEMBL342639

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C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)C)[C@H]3C=C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL342639
Phase Preclinical
Structure Type MOL
InChI Key WPAGROLAQNPWIZ-BFTSITSZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

277.4
MW (Da)
2.86
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.57
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 C17H27NO2
MW 277.41
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 1.77

Activity Summary

IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 2000.0 nM 5.7 In vitro inhibitory activity against K562 human leukemia cell line 11212128

Literature References

PubMed DOI Target Context # Activities
11212128 10.1016/s0960-894x(00)00686-7 K562 1

Data from ChEMBL 36 via Core Engine