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

CHEMBL5424352

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
CC1=CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5424352
Phase Preclinical
Structure Type MOL
InChI Key HAIJKOCDIBCATN-CYNXDDKJSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

487.7
MW (Da)
7.76
ALogP
2
HBA
1
HBD
50.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H45NO2
MW 487.73
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 2.55

Activity Summary

IC50 8 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.2 5.2 6300.0 1
CEM-DNR
CHEMBL614547
 IC50 4.96 4.96 11000.0 1
K562
CHEMBL385
 IC50 4.92 4.92 12000.0 1
Unchecked
CHEMBL612545
 IC50 4.89 4.68 13000.0 2
A549
CHEMBL392
 IC50 4.7 4.7 20000.0 1
HCT-116
CHEMBL394
 IC50 4.47 4.47 34000.0 1
U2OS
CHEMBL615023
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 6300.0 nM 5.2 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 36174412
CEM-DNR IC50 = 11000.0 nM 4.96 Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability... 36174412
K562 IC50 = 12000.0 nM 4.92 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 36174412
Unchecked IC50 = 13000.0 nM 4.89 Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit... 36174412
A549 IC50 = 20000.0 nM 4.7 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 36174412
HCT-116 IC50 = 34000.0 nM 4.47 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36174412
Unchecked IC50 = 34000.0 nM 4.47 Cytotoxicity against human HCT116-p53-null cells assessed as reduction in cell v... 36174412
U2OS IC50 = 35000.0 nM 4.46 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 36174412

Literature References

PubMed DOI Target Context # Activities
36174412 10.1016/j.ejmech.2022.114777 Unchecked 2
36174412 10.1016/j.ejmech.2022.114777 CCRF-CEM 1
36174412 10.1016/j.ejmech.2022.114777 CEM-DNR 1
36174412 10.1016/j.ejmech.2022.114777 K562 1
36174412 10.1016/j.ejmech.2022.114777 HCT-116 1
36174412 10.1016/j.ejmech.2022.114777 A549 1
36174412 10.1016/j.ejmech.2022.114777 U2OS 1
36174412 10.1016/j.ejmech.2022.114777 BJ 1
36174412 10.1016/j.ejmech.2022.114777 MRC5 1

Data from ChEMBL 36 via Core Engine