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Compound Detail

CHEMBL222760

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CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](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 CHEMBL222760
Phase Preclinical
Structure Type MOL
InChI Key VZYGKLAIQLFCPM-JOQCCHAVSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
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

Molecule Type Small molecule
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 9 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 6.52 5.5467 300.0 3
K562
CHEMBL385
 IC50 6.4 6.4 400.0 1
HT-29
CHEMBL384
 IC50 5.7 5.7 2000.0 1
CCRF-CEM
CHEMBL382
 IC50 5.1 4.995 8000.0 2
A549
CHEMBL392
 IC50 5.1 5.1 8000.0 1
PC-3
CHEMBL390
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 300.0 nM 6.52 Cytotoxicity against B2-4 cells after 72 hrs by MTT assay 17371067
K562 IC50 = 400.0 nM 6.4 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 17371067
HT-29 IC50 = 2000.0 nM 5.7 Cytotoxicity against human HT29 cells after 72 hrs by MTT assay 17371067
ADMET IC50 = 4000.0 nM 5.4 Cytotoxicity against human Pgp-positive multidrug-resistant K562-tax cells after... 17371067
CCRF-CEM IC50 = 8000.0 nM 5.1 Cytotoxicity against human CEM cells after 72 hrs by MTT assay 17371067
A549 IC50 = 8000.0 nM 5.1 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 17371067
CCRF-CEM IC50 = 13000.0 nM 4.89 Cytotoxicity against daunorubicin-resistant CEM-DNR-bulk cells after 72 hrs by M... 17371067
PC-3 IC50 = 17000.0 nM 4.77 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 17371067
ADMET IC50 = 19000.0 nM 4.72 Cytotoxicity against human U87-Mg cells after 72 hrs by MTT assay 17371067

Literature References

PubMed DOI Target Context # Activities
17371067 10.1021/np060436d ADMET 3
17371067 10.1021/np060436d CCRF-CEM 2
17371067 10.1021/np060436d A549 1
17371067 10.1021/np060436d HT-29 1
17371067 10.1021/np060436d K562 1
17371067 10.1021/np060436d PC-3 1

Data from ChEMBL 36 via Core Engine