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Compound Detail

CHEMBL1951578

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COc1c(Br)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1951578
Phase Preclinical
Structure Type MOL
InChI Key NUYSHVFRJHAPSA-HNNXBMFYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

478.3
MW (Da)
3.63
ALogP
6
HBA
1
HBD
83.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24BrNO6
MW 478.34
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.71

Activity Summary

IC50 9 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.23 7.02 5.9 2
HT-29
CHEMBL384
 IC50 8.22 8.22 6.0 1
HCT-116
CHEMBL394
 IC50 8.15 8.15 7.0 1
A549
CHEMBL392
 IC50 7.85 7.415 14.0 2
MCF7
CHEMBL387
 IC50 7.58 7.58 26.6 1
LoVo
CHEMBL614721
 IC50 7.08 7.08 83.6 1
BALB/3T3
CHEMBL613876
 IC50 6.85 6.85 142.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.9 nM 8.23 Antiproliferative activity against human ALL5 cells assessed as reduction in cel... 31653441
HT-29 IC50 = 6.0 nM 8.22 Cytotoxicity against human HT-29 cells after 96 hrs using tetracolor one 24900316
HCT-116 IC50 = 7.0 nM 8.15 Cytotoxicity against human HCT116 cells after 96 hrs using tetracolor one 24900316
A549 IC50 = 14.0 nM 7.85 Cytotoxicity against human A549 cells after 96 hrs using tetracolor one 24900316
MCF7 IC50 = 26.6 nM 7.58 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31653441
LoVo IC50 = 83.6 nM 7.08 Antiproliferative activity against human LoVo cells assessed as reduction in cel... 31653441
A549 IC50 = 104.5 nM 6.98 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31653441
BALB/3T3 IC50 = 142.2 nM 6.85 Antiproliferative activity against mouse BALB/3T3 cells assessed as reduction in... 31653441
Unchecked IC50 = 1554.0 nM 5.81 Antiproliferative activity against human LoVo/DX cells assessed as reduction in ... 31653441

Literature References

PubMed DOI Target Context # Activities
31653441 10.1016/j.bmc.2019.115144 Unchecked 22
31653441 10.1016/j.bmc.2019.115144 MCF7 13
24900316 10.1021/ml100287y A549 1
24900316 10.1021/ml100287y HT-29 1
24900316 10.1021/ml100287y HCT-116 1
31653441 10.1016/j.bmc.2019.115144 BALB/3T3 1
31653441 10.1016/j.bmc.2019.115144 LoVo 1
31653441 10.1016/j.bmc.2019.115144 A549 1

Data from ChEMBL 36 via Core Engine