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Compound Detail

CHEMBL88059

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CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88059
Phase Preclinical
Structure Type MOL
InChI Key NLBLGIGBTKMQSA-INIZCTEOSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
2.90
ALogP
6
HBA
2
HBD
85.9
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H26N2O5
MW 398.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.67

Activity Summary

IC50 12 meas. best 8.92
Ki 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 8.92 8.65 1.2 2
MCF7
CHEMBL387
 IC50 8.8 8.325 1.6 2
A549
CHEMBL392
 IC50 8.14 8.03 7.2 2
BALB/3T3
CHEMBL613876
 IC50 8.12 8.04 7.5 2
P388
CHEMBL389
 IC50 7.54 7.54 29.0 1
Unchecked
CHEMBL612545
 IC50 7.09 6.2933 80.6 3
Tubulin alpha chain
CHEMBL3658
 Ki 6.12 6.12 750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 1.2 nM 8.92 Antiproliferative activity against human LoVo cells assessed as inhibition of ce... 33611191
MCF7 IC50 = 1.6 nM 8.8 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 33611191
LoVo IC50 = 4.2 nM 8.38 Antiproliferative activity against human LoVo cells assessed as inhibition of pr... 34116158
A549 IC50 = 7.2 nM 8.14 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 33611191
BALB/3T3 IC50 = 7.5 nM 8.12 Cytotoxicity against mouse BALB/3T3 cells assessed as inhibition of cell growth ... 33611191
BALB/3T3 IC50 = 11.0 nM 7.96 Antiproliferative activity against mouse BALB/3T3 cells assessed as inhibition o... 34116158
A549 IC50 = 12.0 nM 7.92 Antiproliferative activity against human A549 cells assessed as inhibition of pr... 34116158
MCF7 IC50 = 14.0 nM 7.85 Antiproliferative activity against human MCF-7 cells assessed as inhibition of p... 34116158
P388 IC50 = 29.0 nM 7.54 Antiproliferative activity against mouse P388 cells incubated for 72 hrs by Coul... 32432867
Unchecked IC50 = 80.6 nM 7.09 Antiproliferative activity against human Lovo/DX cells assessed as inhibition of... 33611191
Unchecked IC50 = 610.0 nM 6.21 Antiproliferative activity against human Lovo/DX cells assessed as inhibition of... 34116158
Tubulin alpha chain Ki = 750.0 nM 6.12 Compound was evaluated for its ability to inhibit the binding of [3H]-colchicine... -
Unchecked IC50 = 2600.0 nM 5.58 Concentration was evaluated for its ability to inhibit microtubule assembly and ... -

Literature References

PubMed DOI Target Context # Activities
7241524 10.1021/jm00137a031 Mus musculus 3
33611191 10.1016/j.ejmech.2021.113282 Unchecked 2
34116158 10.1016/j.bmcl.2021.128197 Unchecked 2
3560165 10.1021/jm00387a028 Mus musculus 2
31655432 10.1016/j.ejmech.2019.111788 MCF7 1
33611191 10.1016/j.ejmech.2021.113282 BALB/3T3 1
33611191 10.1016/j.ejmech.2021.113282 A549 1
33611191 10.1016/j.ejmech.2021.113282 LoVo 1
34116158 10.1016/j.bmcl.2021.128197 BALB/3T3 1
34116158 10.1016/j.bmcl.2021.128197 A549 1
34116158 10.1016/j.bmcl.2021.128197 MCF7 1
34116158 10.1016/j.bmcl.2021.128197 LoVo 1
32432867 10.1021/acs.jmedchem.0c00222 P388 1
31655432 10.1016/j.ejmech.2019.111788 Bel-7402 1
31655432 10.1016/j.ejmech.2019.111788 A549 1
31655432 10.1016/j.ejmech.2019.111788 A2780 1
7265111 10.1021/jm00135a004 P388 1
7265111 10.1021/jm00135a004 No relevant target 1
- 10.1016/S0960-894X(01)81108-2 Tubulin alpha chain 1
- 10.1016/S0960-894X(01)81108-2 Unchecked 1

Data from ChEMBL 36 via Core Engine