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Compound Detail

CHEMBL5427078

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CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5427078
Phase Preclinical
Structure Type MOL
InChI Key VZYGKLAIQLFCPM-WVMLJTAFSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

492.8
MW (Da)
7.31
ALogP
3
HBA
1
HBD
63.1
PSA (Ų)
0.47
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H48N2O2
MW 492.75
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 2.56

Activity Summary

IC50 8 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.28 5.46 520.0 2
CEM-DNR
CHEMBL614547
 IC50 6.28 6.28 520.0 1
CCRF-CEM
CHEMBL382
 IC50 5.0 5.0 10000.0 1
K562
CHEMBL385
 IC50 4.75 4.75 18000.0 1
A549
CHEMBL392
 IC50 4.68 4.68 21000.0 1
HCT-116
CHEMBL394
 IC50 4.66 4.66 22000.0 1
U2OS
CHEMBL615023
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-DNR IC50 = 520.0 nM 6.28 Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability... 36174412
Unchecked IC50 = 520.0 nM 6.28 Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit... 36174412
CCRF-CEM IC50 = 10000.0 nM 5.0 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 36174412
K562 IC50 = 18000.0 nM 4.75 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 36174412
A549 IC50 = 21000.0 nM 4.68 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 36174412
HCT-116 IC50 = 22000.0 nM 4.66 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36174412
Unchecked IC50 = 23000.0 nM 4.64 Cytotoxicity against human HCT116-p53-null cells assessed as reduction in cell v... 36174412
U2OS IC50 = 29000.0 nM 4.54 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 ADMET 12
36174412 10.1016/j.ejmech.2022.114777 No relevant target 4
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