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Compound Detail

CHEMBL4445087

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

Basic Information

ChEMBL ID CHEMBL4445087
Phase Preclinical
Structure Type MOL
InChI Key QPQPGYRSRSALDI-ZFHJGTQRSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

533.6
MW (Da)
7.67
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.28
QED
2
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H45BrO3
MW 533.59
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.09

Activity Summary

IC50 10 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.44 5.44 3600.0 1
U2OS
CHEMBL615023
 IC50 4.68 4.68 20700.0 1
Unchecked
CHEMBL612545
 IC50 4.66 4.63 21800.0 2
A549
CHEMBL392
 IC50 4.56 4.56 27600.0 1
HCT-116
CHEMBL394
 IC50 4.55 4.54 28400.0 2
MRC5
CHEMBL614181
 IC50 4.53 4.53 29300.0 1
K562
CHEMBL385
 IC50 4.41 4.41 38800.0 1
BJ
CHEMBL614358
 IC50 4.3 4.3 49500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 3600.0 nM 5.44 Cytotoxicity against human CCRF-CEM cells incubated for 72 hrs by MTS assay 31677446
U2OS IC50 = 20700.0 nM 4.68 Cytotoxicity against human U2OS cells incubated for 72 hrs by MTS assay 31677446
Unchecked IC50 = 21800.0 nM 4.66 Cytotoxicity against human CEM-DNR-bulk cells incubated for 72 hrs by MTS assay 31677446
Unchecked IC50 = 25100.0 nM 4.6 Cytotoxicity against human K562-TAX cells incubated for 72 hrs by MTS assay 31677446
A549 IC50 = 27600.0 nM 4.56 Cytotoxicity against human A549 cells incubated for 72 hrs by MTS assay 31677446
HCT-116 IC50 = 28400.0 nM 4.55 Cytotoxicity against human HCT116 cells incubated for 72 hrs by MTS assay 31677446
HCT-116 IC50 = 29800.0 nM 4.53 Cytotoxicity against p53 knockout human HCT116 cells incubated for 72 hrs by MTS... 31677446
MRC5 IC50 = 29300.0 nM 4.53 Cytotoxicity against human MRC5 cells incubated for 72 hrs by MTS assay 31677446
K562 IC50 = 38800.0 nM 4.41 Cytotoxicity against human K562 cells incubated for 72 hrs by MTS assay 31677446
BJ IC50 = 49500.0 nM 4.3 Cytotoxicity against human BJ cells incubated for 72 hrs by MTS assay 31677446

Literature References

PubMed DOI Target Context # Activities
31677446 10.1016/j.ejmech.2019.111806 CCRF-CEM 16
31677446 10.1016/j.ejmech.2019.111806 No relevant target 8
31677446 10.1016/j.ejmech.2019.111806 ADMET 8
31677446 10.1016/j.ejmech.2019.111806 Unchecked 2
31677446 10.1016/j.ejmech.2019.111806 HCT-116 2
31677446 10.1016/j.ejmech.2019.111806 K562 1
31677446 10.1016/j.ejmech.2019.111806 A549 1
31677446 10.1016/j.ejmech.2019.111806 U2OS 1
31677446 10.1016/j.ejmech.2019.111806 BJ 1
31677446 10.1016/j.ejmech.2019.111806 MRC5 1

Data from ChEMBL 36 via Core Engine