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Compound Detail

CHEMBL507971

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C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL507971
Phase Preclinical
Structure Type MOL
InChI Key WOBFHHHYXAFVKB-KCQAQPDRSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

206.4
MW (Da)
4.81
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H26
MW 206.37
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 3.20

Activity Summary

IC50 3 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 4.3 4.3 50190.0 1
THP-1
CHEMBL614245
 IC50 4.27 4.27 53890.0 1
A549
CHEMBL392
 IC50 4.21 4.21 61290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 50190.0 nM 4.3 Cytotoxicity against human A375 cells by MTT assay 19782567
THP-1 IC50 = 53890.0 nM 4.27 Cytotoxicity against human THP1 cells by MTT assay 19782567
A549 IC50 = 61290.0 nM 4.21 Cytotoxicity against human A549 cells by MTT assay 19782567

Literature References

PubMed DOI Target Context # Activities
19332371 10.1016/j.bmcl.2009.03.045 Unchecked 1
19782567 10.1016/j.bmcl.2009.09.032 THP-1 1
19782567 10.1016/j.bmcl.2009.09.032 HL-60 1
19782567 10.1016/j.bmcl.2009.09.032 A-375 1
19782567 10.1016/j.bmcl.2009.09.032 A549 1

Data from ChEMBL 36 via Core Engine