Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5191222

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)C=Cc1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5191222
Phase Preclinical
Structure Type MOL
InChI Key QAWBIEIZDDIEMW-UHFFFAOYSA-N
12
Targets
16
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
5.62
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.68
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26O3
MW 374.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.45

Activity Summary

IC50 16 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Z-138
CHEMBL4483276
 IC50 7.58 7.58 26.0 1
U2932
CHEMBL4296507
 IC50 7.11 7.11 77.0 1
A2780
CHEMBL614004
 IC50 7.01 7.01 98.0 1
Unchecked
CHEMBL612545
 IC50 7.0 6.3 100.0 5
NB-4
CHEMBL614188
 IC50 7.0 7.0 100.0 1
NCI-H460
CHEMBL396
 IC50 6.92 6.92 120.0 1
THP-1
CHEMBL614245
 IC50 6.82 6.82 150.0 1
Ramos
CHEMBL614629
 IC50 6.54 6.54 290.0 1
L-428
CHEMBL2366233
 IC50 6.35 6.35 450.0 1
MDA-MB-436
CHEMBL4296465
 IC50 6.26 6.26 550.0 1
MM473
CHEMBL4296472
 IC50 6.22 6.22 600.0 1
MDA-MB-231
CHEMBL400
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Z-138 IC50 = 26.0 nM 7.58 Antiproliferative activity against human Z138 cells incubated for 24 hrs followe... 34772529
U2932 IC50 = 77.0 nM 7.11 Antiproliferative activity against human U2932 cells incubated for 24 hrs follow... 34772529
A2780 IC50 = 98.0 nM 7.01 Antiproliferative activity against human A2780 cells incubated for 24 hrs follow... 34772529
Unchecked IC50 = 100.0 nM 7.0 Antiproliferative activity against human MM487 cells incubated for 24 hrs follow... 34772529
NB-4 IC50 = 100.0 nM 7.0 Antiproliferative activity against human NB-4 cells incubated for 24 hrs followe... 34772529
NCI-H460 IC50 = 120.0 nM 6.92 Antiproliferative activity against human NCI-H460 cells incubated for 24 hrs fol... 34772529
THP-1 IC50 = 150.0 nM 6.82 Antiproliferative activity against human THP-1 cells incubated for 24 hrs follow... 34772529
Unchecked IC50 = 170.0 nM 6.77 Antiproliferative activity against multi-drug resistant human A2780-DX cells inc... 34772529
Ramos IC50 = 290.0 nM 6.54 Antiproliferative activity against human Ramos cells incubated for 24 hrs follow... 34772529
Unchecked IC50 = 430.0 nM 6.37 Antiproliferative activity against human MM432 cells incubated for 24 hrs follow... 34772529
L-428 IC50 = 450.0 nM 6.35 Antiproliferative activity against human L-428 cells incubated for 24 hrs follow... 34772529
Unchecked IC50 = 530.0 nM 6.28 Antiproliferative activity against human U-87 MG cells incubated for 24 hrs foll... 34772529
MDA-MB-436 IC50 = 550.0 nM 6.26 Antiproliferative activity against human MDA-MB-436 cells incubated for 24 hrs f... 34772529
MM473 IC50 = 600.0 nM 6.22 Antiproliferative activity against human MM473 cells incubated for 24 hrs follow... 34772529
MDA-MB-231 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human MDA-MB-231 cells incubated for 24 hrs f... 34772529
Unchecked IC50 = 8400.0 nM 5.08 Antiproliferative activity against human H460-R9A cells incubated for 24 hrs fol... 34772529

Literature References

PubMed DOI Target Context # Activities
34772529 10.1016/j.ejmech.2021.113971 Unchecked 14
34772529 10.1016/j.ejmech.2021.113971 NCI-H460 6
34772529 10.1016/j.ejmech.2021.113971 ADMET 2
34772529 10.1016/j.ejmech.2021.113971 A2780 1
34772529 10.1016/j.ejmech.2021.113971 MM473 1
34772529 10.1016/j.ejmech.2021.113971 Ramos 1
34772529 10.1016/j.ejmech.2021.113971 L-428 1
34772529 10.1016/j.ejmech.2021.113971 U2932 1
34772529 10.1016/j.ejmech.2021.113971 Z-138 1
34772529 10.1016/j.ejmech.2021.113971 NB-4 1
34772529 10.1016/j.ejmech.2021.113971 THP-1 1
34772529 10.1016/j.ejmech.2021.113971 MDA-MB-231 1
34772529 10.1016/j.ejmech.2021.113971 MDA-MB-436 1
34772529 10.1016/j.ejmech.2021.113971 Histone deacetylase 11 1
34772529 10.1016/j.ejmech.2021.113971 DNA polymerase alpha catalytic subunit 1

Data from ChEMBL 36 via Core Engine