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Compound Detail

CHEMBL4448587

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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(SC#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4448587
Phase Preclinical
Structure Type MOL
InChI Key KDMJMGWOUSRWOG-YQCSTYNISA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

511.8
MW (Da)
7.49
ALogP
4
HBA
1
HBD
78.2
PSA (Ų)
0.31
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H45NO3S
MW 511.77
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 2.64

Activity Summary

IC50 9 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.33 5.33 4700.0 1
Unchecked
CHEMBL612545
 IC50 4.55 4.545 28200.0 2
HCT-116
CHEMBL394
 IC50 4.49 4.49 32100.0 2
U2OS
CHEMBL615023
 IC50 4.48 4.48 33100.0 1
K562
CHEMBL385
 IC50 4.46 4.46 34700.0 1
MRC5
CHEMBL614181
 IC50 4.4 4.4 39800.0 1
A549
CHEMBL392
 IC50 4.37 4.37 42500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 4700.0 nM 5.33 Cytotoxicity against human CCRF-CEM cells incubated for 72 hrs by MTS assay 31677446
Unchecked IC50 = 28200.0 nM 4.55 Cytotoxicity against human CEM-DNR-bulk cells incubated for 72 hrs by MTS assay 31677446
Unchecked IC50 = 29000.0 nM 4.54 Cytotoxicity against human K562-TAX cells incubated for 72 hrs by MTS assay 31677446
HCT-116 IC50 = 32100.0 nM 4.49 Cytotoxicity against human HCT116 cells incubated for 72 hrs by MTS assay 31677446
HCT-116 IC50 = 32300.0 nM 4.49 Cytotoxicity against p53 knockout human HCT116 cells incubated for 72 hrs by MTS... 31677446
U2OS IC50 = 33100.0 nM 4.48 Cytotoxicity against human U2OS cells incubated for 72 hrs by MTS assay 31677446
K562 IC50 = 34700.0 nM 4.46 Cytotoxicity against human K562 cells incubated for 72 hrs by MTS assay 31677446
MRC5 IC50 = 39800.0 nM 4.4 Cytotoxicity against human MRC5 cells incubated for 72 hrs by MTS assay 31677446
A549 IC50 = 42500.0 nM 4.37 Cytotoxicity against human A549 cells incubated for 72 hrs by MTS assay 31677446

Literature References

PubMed DOI Target Context # Activities
31677446 10.1016/j.ejmech.2019.111806 ADMET 7
31677446 10.1016/j.ejmech.2019.111806 No relevant target 4
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 CCRF-CEM 1
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