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Compound Detail

CHEMBL235934

CLAUSINE E
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COC(=O)c1cc(O)c2[nH]c3ccccc3c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL235934
Name CLAUSINE E
Phase Preclinical
Structure Type MOL
InChI Key ZWPODTIRGFOENJ-UHFFFAOYSA-N
11
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

241.2
MW (Da)
2.81
ALogP
3
HBA
2
HBD
62.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H11NO3
MW 241.25
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness 0.58

Activity Summary

IC50 16 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.22 6.22 600.0 1
HCT-116
CHEMBL394
 IC50 5.72 5.72 1900.0 1
SW480
CHEMBL612544
 IC50 5.32 5.32 4800.0 1
HeLa
CHEMBL399
 IC50 4.88 4.88 13300.0 1
HepG2
CHEMBL395
 IC50 4.8 4.8 15800.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.77 4.615 16900.0 2
SW48
CHEMBL614055
 IC50 4.68 4.68 21000.0 1
Alpha-ketoglutarate-dependent dioxygenase FTO
CHEMBL2331065
 IC50 4.56 4.5533 27790.0 3
MDA-MB-231
CHEMBL400
 IC50 4.43 4.43 37100.0 1
T98G
CHEMBL614775
 IC50 4.14 4.14 71600.0 1
NCI-H187
CHEMBL2366276
 IC50 4.02 4.02 94590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 600.0 nM 6.22 Antiproliferative activity against human MCF7 cells after 72 hrs 17548198
HCT-116 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human HCT116 cells after 72 hrs 17548198
SW480 IC50 = 4800.0 nM 5.32 Antiproliferative activity against human SW480 cells after 72 hrs 17548198
HeLa IC50 = 13300.0 nM 4.88 Growth inhibition human HeLa cells after 48 hrs by WST-8 based CCK8 assay 22093759
HepG2 IC50 = 15800.0 nM 4.8 Growth inhibition of human HepG2 cells after 48 hrs by WST-8 based CCK8 assay 22093759
NON-PROTEIN TARGET IC50 = 16900.0 nM 4.77 Growth inhibition human CNE2 cells after 48 hrs by WST-8 based CCK8 assay 22093759
SW48 IC50 = 21000.0 nM 4.68 Antiproliferative activity against human SW48 cells after 72 hrs 17548198
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 27790.0 nM 4.56 Inhibition of FTO (unknown origin)-mediated demethylation activity using 15-mer ... 34792334
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 28000.0 nM 4.55 Inhibition of FTO (unknown origin) expressed in Escherichia coli by FP assay 38805939
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 28000.0 nM 4.55 Inhibition of FTO (unknown origin) expressed in Escherichia coli BL21(DE3) using... 38805939
NON-PROTEIN TARGET IC50 = 35000.0 nM 4.46 Antiproliferative activity against human Mes-sa cells after 72 hrs 17548198
MDA-MB-231 IC50 = 37100.0 nM 4.43 Growth inhibition human MDA-MB-231 cells after 48 hrs by WST-8 based CCK8 assay 22093759
T98G IC50 = 71600.0 nM 4.14 Growth inhibition human T98G cells after 48 hrs by WST-8 based CCK8 assay 22093759
NCI-H187 IC50 = 94590.0 nM 4.02 Cytotoxicity against human NCI-H187 by resazurin microplate assay 21302964

Literature References

PubMed DOI Target Context # Activities
22093759 10.1016/j.ejmech.2011.10.047 HepG2 13
22093759 10.1016/j.ejmech.2011.10.047 ADMET 5
17548198 10.1016/j.bmc.2007.05.033 HCT-116 4
17548198 10.1016/j.bmc.2007.05.033 SW48 4
17548198 10.1016/j.bmc.2007.05.033 SW480 4
10650093 10.1021/np990285x Unchecked 4
10650093 10.1021/np990285x Raji 4
22093759 10.1016/j.ejmech.2011.10.047 Protein kinase C delta type 3
38805939 10.1016/j.ejmech.2024.116526 Alpha-ketoglutarate-dependent dioxygenase FTO 2
22093759 10.1016/j.ejmech.2011.10.047 Transforming protein RhoA 2
21302964 10.1021/np100654m Vero 1
21302964 10.1021/np100654m KB 1
22093759 10.1016/j.ejmech.2011.10.047 HeLa 1
22093759 10.1016/j.ejmech.2011.10.047 T98G 1
22093759 10.1016/j.ejmech.2011.10.047 NON-PROTEIN TARGET 1
22093759 10.1016/j.ejmech.2011.10.047 MDA-MB-231 1
21302964 10.1021/np100654m NCI-H187 1
17548198 10.1016/j.bmc.2007.05.033 MCF7 1
22093759 10.1016/j.ejmech.2011.10.047 PKC alpha and beta-2 1
22093759 10.1016/j.ejmech.2011.10.047 Protein kinase C iota type/zeta type 1

Data from ChEMBL 36 via Core Engine