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Compound Detail

CHEMBL5439655

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C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3oc(=O)oc3C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5439655
Phase Preclinical
Structure Type MOL
InChI Key XREPOXGZEHGOEX-VPHCJXMHSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

601.8
MW (Da)
8.35
ALogP
6
HBA
0
HBD
82.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H51NO5
MW 601.83
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness 1.98

Activity Summary

IC50 5 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.43 7.43 37.0 1
CCRF-CEM
CHEMBL382
 IC50 4.46 4.46 35000.0 1
CEM-DNR
CHEMBL614547
 IC50 4.32 4.32 48000.0 1
Unchecked
CHEMBL612545
 IC50 4.31 4.31 49000.0 1
A549
CHEMBL392
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 37.0 nM 7.43 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 36174412
CCRF-CEM IC50 = 35000.0 nM 4.46 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 36174412
CEM-DNR IC50 = 48000.0 nM 4.32 Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability... 36174412
Unchecked IC50 = 49000.0 nM 4.31 Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit... 36174412
A549 IC50 = 50000.0 nM 4.3 Cytotoxicity against human A549 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