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Compound Detail

CHEMBL113837

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CC(C)(C)c1cc(C=C2c3ccccc3C(=O)c3ccccc32)cc(C(C)(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113837
Phase Preclinical
Structure Type MOL
InChI Key RNAUIXDYNHPKHC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

410.6
MW (Da)
7.12
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30O2
MW 410.56
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.02

Activity Summary

IC50 1 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 39000.0 nM 4.41 In vitro inhibitory concentration against human chronic myelogenous leukemia K56... 12852768

Literature References

PubMed DOI Target Context # Activities
12852768 10.1021/jm0307685 K562 1
12852768 10.1021/jm0307685 Sus scrofa 1

Data from ChEMBL 36 via Core Engine