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

CHEMBL4857935

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
C=C(/C=C/c1ccc(Br)cc1F)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4857935
Phase Preclinical
Structure Type MOL
InChI Key CZSXRUXDLICQMI-NBWCSQDRSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

641.7
MW (Da)
9.68
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H50BrFO3
MW 641.71
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 2.08

Activity Summary

IC50 8 meas. best 4.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.65 4.65 22400.0 1
K562
CHEMBL385
 IC50 4.58 4.58 26000.0 1
U2OS
CHEMBL615023
 IC50 4.53 4.53 29700.0 1
A549
CHEMBL392
 IC50 4.49 4.49 32500.0 1
HCT-116
CHEMBL394
 IC50 4.47 4.47 33500.0 1
Unchecked
CHEMBL612545
 IC50 4.47 4.47 33600.0 1
MRC5
CHEMBL614181
 IC50 4.47 4.47 33700.0 1
BJ
CHEMBL614358
 IC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 22400.0 nM 4.65 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 34311159
K562 IC50 = 26000.0 nM 4.58 Cytotoxicity against human K562 cells assessed as reduction in cell viability me... 34311159
U2OS IC50 = 29700.0 nM 4.53 Cytotoxicity against human U2OS cells assessed as reduction in cell viability me... 34311159
A549 IC50 = 32500.0 nM 4.49 Cytotoxicity against human A549 cells assessed as reduction in cell viability me... 34311159
HCT-116 IC50 = 33500.0 nM 4.47 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 34311159
Unchecked IC50 = 33600.0 nM 4.47 Cytotoxicity against human HCT116 p53-null cells assessed as reduction in cell v... 34311159
MRC5 IC50 = 33700.0 nM 4.47 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability me... 34311159
BJ IC50 = 43000.0 nM 4.37 Cytotoxicity against human BJ cells assessed as reduction in cell viability meas... 34311159

Literature References

PubMed DOI Target Context # Activities
34311159 10.1016/j.ejmech.2021.113706 Unchecked 2
34311159 10.1016/j.ejmech.2021.113706 CCRF-CEM 1
34311159 10.1016/j.ejmech.2021.113706 CEM-DNR 1
34311159 10.1016/j.ejmech.2021.113706 HCT-116 1
34311159 10.1016/j.ejmech.2021.113706 K562 1
34311159 10.1016/j.ejmech.2021.113706 A549 1
34311159 10.1016/j.ejmech.2021.113706 U2OS 1
34311159 10.1016/j.ejmech.2021.113706 BJ 1
34311159 10.1016/j.ejmech.2021.113706 MRC5 1

Data from ChEMBL 36 via Core Engine