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Compound Detail

CHEMBL1628071

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CCOc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1628071
Phase Preclinical
Structure Type MOL
InChI Key KUQSLKFHJSNKER-PVHGPHFFSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

330.5
MW (Da)
4.40
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.84
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 C21H30O3
MW 330.47
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 1.58

Activity Summary

IC50 3 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2094134
 IC50 5.32 5.32 4800.0 1
HUVEC
CHEMBL613979
 IC50 5.24 5.24 5700.0 1
MDA-MB-231
CHEMBL400
 IC50 4.74 4.74 18350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 4800.0 nM 5.32 Inhibitory concentration against bovine tubulin polymerization 15456256
HUVEC IC50 = 5700.0 nM 5.24 Inhibitory concentration required against growth of HUVEC cancer cell line 15456256
MDA-MB-231 IC50 = 18350.0 nM 4.74 Inhibitory concentration against growth of MDA-MB-231 cancer cell line 15456256

Literature References

PubMed DOI Target Context # Activities
15456256 10.1021/jm049647a HOP-62 1
15456256 10.1021/jm049647a Tubulin 1
15456256 10.1021/jm049647a MDA-MB-231 1
15456256 10.1021/jm049647a HUVEC 1
15456256 10.1021/jm049647a HCT-116 1
15456256 10.1021/jm049647a SF-539 1
15456256 10.1021/jm049647a UACC-62 1
15456256 10.1021/jm049647a OVCAR-3 1
15456256 10.1021/jm049647a SN12C 1
15456256 10.1021/jm049647a DU-145 1
15456256 10.1021/jm049647a MDA-MB-435 1
15456256 10.1021/jm049647a Unchecked 1

Data from ChEMBL 36 via Core Engine