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Compound Detail

CHEMBL5405364

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

Basic Information

ChEMBL ID CHEMBL5405364
Phase Preclinical
Structure Type MOL
InChI Key DZWWYMIVESOTDU-SLXZHUKPSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

454.7
MW (Da)
7.30
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H46O3
MW 454.70
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 3.13

Activity Summary

IC50 10 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.19 5.19 6500.0 1
K562
CHEMBL385
 IC50 5.07 5.07 8500.0 1
CEM-DNR
CHEMBL614547
 IC50 4.96 4.96 11000.0 1
A549
CHEMBL392
 IC50 4.62 4.62 24000.0 1
U2OS
CHEMBL615023
 IC50 4.62 4.62 24000.0 1
Unchecked
CHEMBL612545
 IC50 4.55 4.505 28000.0 2
HCT-116
CHEMBL394
 IC50 4.5 4.5 32000.0 1
MRC5
CHEMBL614181
 IC50 4.48 4.48 33000.0 1
BJ
CHEMBL614358
 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 = 6500.0 nM 5.19 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 36174412
K562 IC50 = 8500.0 nM 5.07 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 36174412
CEM-DNR IC50 = 11000.0 nM 4.96 Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability... 36174412
A549 IC50 = 24000.0 nM 4.62 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 36174412
U2OS IC50 = 24000.0 nM 4.62 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 36174412
Unchecked IC50 = 28000.0 nM 4.55 Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit... 36174412
HCT-116 IC50 = 32000.0 nM 4.5 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36174412
MRC5 IC50 = 33000.0 nM 4.48 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... 36174412
Unchecked IC50 = 35000.0 nM 4.46 Cytotoxicity against human HCT116-p53-null cells assessed as reduction in cell v... 36174412
BJ IC50 = 35000.0 nM 4.46 Cytotoxicity against human BJ cells assessed as reduction in cell viability incu... 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