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Compound Detail

CHEMBL573722

SPICATANOIC ACID
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CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL573722
Name SPICATANOIC ACID
Phase Preclinical
Structure Type MOL
InChI Key VJFQWFRGXBGQMI-ZPOPHIPLSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

276.4
MW (Da)
3.61
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H24O3
MW 276.38
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 2.76

Activity Summary

IC50 4 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 4.41 4.41 38960.0 1
A549
CHEMBL392
 IC50 4.28 4.28 51970.0 1
A-375
CHEMBL613859
 IC50 4.25 4.25 56080.0 1
HL-60
CHEMBL383
 IC50 4.16 4.16 69390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 38960.0 nM 4.41 Cytotoxicity against human THP1 cells by MTT assay 19782567
A549 IC50 = 51970.0 nM 4.28 Cytotoxicity against human A549 cells by MTT assay 19782567
A-375 IC50 = 56080.0 nM 4.25 Cytotoxicity against human A375 cells by MTT assay 19782567
HL-60 IC50 = 69390.0 nM 4.16 Cytotoxicity against human HL60 cells by MTT assay 19782567

Literature References

PubMed DOI Target Context # Activities
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