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Compound Detail

CHEMBL2032319

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COc1ccc([C@H]2[C@H](O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2032319
Phase Preclinical
Structure Type MOL
InChI Key FXBUZDKZIHOPBO-IRXDYDNUSA-N
7
Targets
17
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
1.88
ALogP
7
HBA
2
HBD
97.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO7
MW 375.38
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.37

Activity Summary

IC50 17 meas. best 8.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.88 7.976 1.3 5
SW-620
CHEMBL612262
 IC50 8.47 8.17 3.4 2
MCF7
CHEMBL387
 IC50 8.35 8.28 4.5 2
SW48
CHEMBL614055
 IC50 8.01 7.915 9.8 2
SW480
CHEMBL612544
 IC50 7.9 7.78 12.5 2
T84
CHEMBL613531
 IC50 7.69 7.515 20.3 2
Tubulin
CHEMBL2111354
 IC50 5.79 5.605 1610.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1.32 nM 8.88 Antiproliferative activity in human SK-N-BE cells assessed as cell viability aft... 22329561
NON-PROTEIN TARGET IC50 = 3.05 nM 8.52 Antiproliferative activity in human HuTu 80 cells assessed as cell viability aft... 22329561
SW-620 IC50 = 3.37 nM 8.47 Antiproliferative activity in human SW620 cells assessed as cell viability after... 22329561
NON-PROTEIN TARGET IC50 = 4.2 nM 8.38 Antiproliferative activity in human SK-N-BE cells assessed as cell viability aft... 22329561
MCF7 IC50 = 4.47 nM 8.35 Antiproliferative activity in human MCF7 cells assessed as cell viability after ... 22329561
MCF7 IC50 = 6.14 nM 8.21 Antiproliferative activity in human MCF7 cells assessed as cell viability after ... 22329561
SW48 IC50 = 9.81 nM 8.01 Antiproliferative activity in human SW48 cells assessed as cell viability after ... 22329561
SW480 IC50 = 12.53 nM 7.9 Antiproliferative activity in human SW480 cells assessed as cell viability after... 22329561
NON-PROTEIN TARGET IC50 = 13.36 nM 7.87 Antiproliferative activity in human HuTu 80 cells assessed as cell viability aft... 22329561
SW-620 IC50 = 13.63 nM 7.87 Antiproliferative activity in human SW620 cells assessed as cell viability after... 22329561
SW48 IC50 = 15.19 nM 7.82 Antiproliferative activity in human SW48 cells assessed as cell viability after ... 22329561
T84 IC50 = 20.3 nM 7.69 Antiproliferative activity in human T84 cells assessed as cell viability after 7... 22329561
SW480 IC50 = 22.14 nM 7.66 Antiproliferative activity in human SW480 cells assessed as cell viability after... 22329561
T84 IC50 = 45.37 nM 7.34 Antiproliferative activity in human T84 cells assessed as cell viability after 7... 22329561
NON-PROTEIN TARGET IC50 = 589.9 nM 6.23 Antiproliferative activity in human HuTu 80 cells assessed as cell viability aft... 22329561
Tubulin IC50 = 1610.0 nM 5.79 Inhibition of porcine brain tubulin polymerization after 30 mins by spectrophoto... 22329561
Tubulin IC50 = 3800.0 nM 5.42 Inhibition of porcine brain tubulin polymerization after 30 mins by spectrophoto... 22329561

Literature References

PubMed DOI Target Context # Activities
22329561 10.1021/jm201344a NON-PROTEIN TARGET 5
22329561 10.1021/jm201344a AMP-activated protein kinase, AMPK 5
22329561 10.1021/jm201344a ADMET 4
22329561 10.1021/jm201344a Molecular identity unknown 4
22329561 10.1021/jm201344a SW48 2
22329561 10.1021/jm201344a SW480 2
22329561 10.1021/jm201344a SW-620 2
22329561 10.1021/jm201344a T84 2
22329561 10.1021/jm201344a MCF7 2
22329561 10.1021/jm201344a Tubulin 2
22329561 10.1021/jm201344a HuTu80 2
22329561 10.1021/jm201344a Unchecked 2
22329561 10.1021/jm201344a HeLa 1

Data from ChEMBL 36 via Core Engine