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Compound Detail

CHEMBL5268902

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C[C@@H]1CC[C@H]2[C@@H](C)C(OCC(COC3O[C@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)OC(=O)CCC(=O)O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5268902
Phase Preclinical
Structure Type MOL
InChI Key CECFVUQUCXYIPF-YLHXTWHKSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

724.8
MW (Da)
5.21
ALogP
13
HBA
1
HBD
155.9
PSA (Ų)
0.23
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H56O14
MW 724.84
Aromatic Rings 0
Heavy Atoms 51
NP-Likeness 1.69

Activity Summary

IC50 12 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 7.4 7.4 40.0 1
HL-60
CHEMBL383
 IC50 7.22 7.22 60.0 1
T47D
CHEMBL614361
 IC50 7.12 7.12 75.0 1
LOX IMVI
CHEMBL614096
 IC50 7.1 7.1 80.0 1
K562
CHEMBL385
 IC50 6.7 6.7 200.0 1
MCF7
CHEMBL387
 IC50 6.7 6.7 200.0 1
OVCAR-3
CHEMBL614213
 IC50 6.6 6.6 250.0 1
DU-145
CHEMBL613508
 IC50 4.7 4.7 20000.0 1
A498
CHEMBL614516
 IC50 4.7 4.7 20000.0 1
SK-OV-3
CHEMBL614925
 IC50 4.6 4.6 25000.0 1
CAKI-1
CHEMBL614067
 IC50 4.52 4.52 30000.0 1
M14
CHEMBL614317
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 40.0 nM 7.4 Antiproliferative activity against human PC-3 cells assessed as cell growth inhi... 27010926
HL-60 IC50 = 60.0 nM 7.22 Antiproliferative activity against human HL-60 cells assessed as reduction in ce... 27010926
T47D IC50 = 75.0 nM 7.12 Antiproliferative activity against human T47D cells assessed as inhibition of ce... 27010926
LOX IMVI IC50 = 80.0 nM 7.1 Antiproliferative activity against human LOX IMVI cells assessed as cell growth ... 27010926
MCF7 IC50 = 200.0 nM 6.7 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 27010926
K562 IC50 = 200.0 nM 6.7 Antiproliferative activity against human K562 cells assessed as reduction in cel... 27010926
OVCAR-3 IC50 = 250.0 nM 6.6 Antiproliferative activity against human OVCAR-3 cells assessed as reduction in ... 27010926
A498 IC50 = 20000.0 nM 4.7 Antiproliferative activity against human A498 cells assessed as reduction in cel... 27010926
DU-145 IC50 = 20000.0 nM 4.7 Antiproliferative activity against human DU-145 cells assessed as reduction in c... 27010926
SK-OV-3 IC50 = 25000.0 nM 4.6 Antiproliferative activity against human SK-OV-3 cells assessed as reduction in ... 27010926
CAKI-1 IC50 = 30000.0 nM 4.52 Antiproliferative activity against human CAKI-1 cells assessed as reduction in c... 27010926
M14 IC50 = 30000.0 nM 4.52 Antiproliferative activity against human M14 cells assessed as growth inhibition... 27010926

Literature References

PubMed DOI Target Context # Activities
27010926 10.1021/acs.jmedchem.5b01380 MCF7 1
27010926 10.1021/acs.jmedchem.5b01380 HL-60 1
27010926 10.1021/acs.jmedchem.5b01380 SK-OV-3 1
27010926 10.1021/acs.jmedchem.5b01380 PC-3 1
27010926 10.1021/acs.jmedchem.5b01380 T47D 1
27010926 10.1021/acs.jmedchem.5b01380 LOX IMVI 1
27010926 10.1021/acs.jmedchem.5b01380 K562 1
27010926 10.1021/acs.jmedchem.5b01380 OVCAR-3 1
27010926 10.1021/acs.jmedchem.5b01380 A498 1
27010926 10.1021/acs.jmedchem.5b01380 CAKI-1 1
27010926 10.1021/acs.jmedchem.5b01380 M14 1
27010926 10.1021/acs.jmedchem.5b01380 DU-145 1

Data from ChEMBL 36 via Core Engine