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Compound Detail

CHEMBL153117

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COC(=O)[C@@]12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153117
Phase Preclinical
Structure Type MOL
InChI Key SQNAVENFPQWCIW-YHXGQZGQSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

540.7
MW (Da)
6.25
ALogP
6
HBA
0
HBD
86.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H48O6
MW 540.74
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 2.71

Activity Summary

IC50 9 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.3 5.05 5000.0 2
K562
CHEMBL385
 IC50 5.22 5.22 6000.0 1
HT-29
CHEMBL384
 IC50 5.16 5.16 7000.0 1
ADMET
CHEMBL612558
 IC50 5.05 4.59 9000.0 2
A549
CHEMBL392
 IC50 4.89 4.89 13000.0 1
PC-3
CHEMBL390
 IC50 4.85 4.85 14000.0 1
SK-MEL-2
CHEMBL614917
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 5000.0 nM 5.3 Cytotoxicity against daunorubicin-resistant CEM-DNR-bulk cells after 72 hrs by M... 17371067
K562 IC50 = 6000.0 nM 5.22 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 17371067
HT-29 IC50 = 7000.0 nM 5.16 Cytotoxicity against human HT29 cells after 72 hrs by MTT assay 17371067
ADMET IC50 = 9000.0 nM 5.05 Cytotoxicity against human Pgp-positive multidrug-resistant K562-tax cells after... 17371067
A549 IC50 = 13000.0 nM 4.89 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 17371067
PC-3 IC50 = 14000.0 nM 4.85 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 17371067
SK-MEL-2 IC50 = 14000.0 nM 4.85 Cytotoxicity against human SK-MEL-2 cells after 72 hrs by MTT assay 17371067
CCRF-CEM IC50 = 16000.0 nM 4.8 Cytotoxicity against human CEM cells after 72 hrs by MTT assay 17371067
ADMET IC50 = 74000.0 nM 4.13 Cytotoxicity against human U87-Mg cells after 72 hrs by MTT assay 17371067

Literature References

PubMed DOI Target Context # Activities
14640549 10.1021/jm020854p K562 5
14640549 10.1021/jm020854p B16 2
14640549 10.1021/jm020854p CEM-DNR 2
17371067 10.1021/np060436d CCRF-CEM 2
17371067 10.1021/np060436d ADMET 2
14640549 10.1021/jm020854p CCRF-CEM 2
14640549 10.1021/jm020854p A549 1
14640549 10.1021/jm020854p MCF7 1
14640549 10.1021/jm020854p U2OS 1
14640549 10.1021/jm020854p SAOS-2 1
14640549 10.1021/jm020854p BT-549 1
14640549 10.1021/jm020854p MDA-MB-238 1
14640549 10.1021/jm020854p LNCaP 1
14640549 10.1021/jm020854p DU-145 1
14640549 10.1021/jm020854p HT-29 1
14640549 10.1021/jm020854p OVCAR-3 1
14640549 10.1021/jm020854p Caco-2 1
17371067 10.1021/np060436d SK-MEL-2 1
14640549 10.1021/jm020854p HepG2 1
14640549 10.1021/jm020854p U-87 MG 1

Data from ChEMBL 36 via Core Engine