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Compound Detail

CHEMBL89138

CURACIN A
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C=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL89138
Name CURACIN A
Phase Preclinical
Structure Type MOL
InChI Key LUEYTMPPCOCKBX-KWYHTCOPSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

373.6
MW (Da)
6.37
ALogP
3
HBA
0
HBD
21.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H35NOS
MW 373.61
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 2.57

Activity Summary

IC50 8 meas. best 6.28
EC50 1 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.29 6.29 510.0 1
Tubulin
CHEMBL2094134
 IC50 6.28 6.165 520.0 4
Tubulin
CHEMBL2095182
 IC50 6.14 6.14 720.0 1
Unchecked
CHEMBL612545
 IC50 5.85 5.85 1400.0 1
Tubulin alpha chain
CHEMBL3658
 IC50 5.6 5.6 2500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 510.0 nM 6.29 Inhibition of tubulin polymerization in rat C6 cells after 4 hrs 8988604
Tubulin IC50 = 520.0 nM 6.28 Inhibition of GTP/glutamate-induced bovine brain tubulin polymerization by coult... -
Tubulin IC50 = 600.0 nM 6.22 Inhibition of [3H]colchicine binding to bovine brain tubulin incubated at 37 deg... -
Tubulin IC50 = 720.0 nM 6.14 Inhibition of tubulin polymerization in human ovarian cancer cell lines 11960501
Tubulin IC50 = 780.0 nM 6.11 Inhibition of [3H]colchicine binding to bovine brain tubulin incubated in presen... -
Tubulin IC50 = 900.0 nM 6.05 Inhibition of [3H]colchicine binding to bovine brain tubulin incubated at 30 deg... -
Unchecked IC50 = 1400.0 nM 5.85 Inhibition of tubulin polymerization -
Tubulin alpha chain IC50 = 2500.0 nM 5.6 Compound was evaluated for its anti tubulin activity -
Tubulin alpha chain IC50 = 2500.0 nM 5.6 Compound was tested for inhibitory activity against tubulin polymerization -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)10055-5 Tubulin alpha chain 3
11960501 10.1021/jm0105171 A2780 3
8988604 10.1021/np960144k C6 2
- 10.1021/np50126a029 Unchecked 2
- 10.1016/S0960-894X(97)10055-5 PC-9 1
8699186 10.1021/np960085a Carassius auratus 1
8699186 10.1021/np960085a Artemia salina 1
8699186 10.1021/np960085a Biomphalaria glabrata 1
8988604 10.1021/np960144k Unchecked 1
- 10.1021/np50126a029 Artemia 1
- 10.1016/S0960-894X(97)10055-5 WiDr 1
- 10.1016/S0960-894X(97)10055-5 NCI-H69 1
11960501 10.1021/jm0105171 2008 1
11960501 10.1021/jm0105171 MDA-MB-231 1
11960501 10.1021/jm0105171 PC-3 1
11960501 10.1021/jm0105171 MCF7 1
11960501 10.1021/jm0105171 Tubulin 1

Data from ChEMBL 36 via Core Engine