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Compound Detail

CHEMBL4548174

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COc1ccc2c(c1)CCC1[C@@H]2CCC2(C)[C@H]1CC[C@@]2(O)c1cn(Cc2cccc(Cn3cc([C@]4(O)C[C@H]5[C@@H]6CCc7cc(OC)ccc7[C@H]6CC[C@]5(C)C4)nn3)n2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4548174
Phase Preclinical
Structure Type MOL
InChI Key IHQJNAHDVPBOFO-VBADGINTSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

810.1
MW (Da)
7.87
ALogP
11
HBA
2
HBD
133.2
PSA (Ų)
0.16
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H59N7O4
MW 810.06
Aromatic Rings 5
Heavy Atoms 60
NP-Likeness 0.38

Activity Summary

IC50 9 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.31 6.31 490.0 1
K562
CHEMBL385
 IC50 6.31 6.31 490.0 1
A549
CHEMBL392
 IC50 6.31 6.31 490.0 1
HCT-116
CHEMBL394
 IC50 6.31 6.31 490.0 2
HeLa
CHEMBL399
 IC50 6.31 6.31 490.0 1
Unchecked
CHEMBL612545
 IC50 6.31 6.31 490.0 1
CEM-DNR
CHEMBL614547
 IC50 6.31 6.31 490.0 1
U2OS
CHEMBL615023
 IC50 6.31 6.31 490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 490.0 nM 6.31 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31546197
K562 IC50 = 490.0 nM 6.31 Antiproliferative activity against human K562 cells assessed as reduction in cel... 31546197
A549 IC50 = 490.0 nM 6.31 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31546197
HCT-116 IC50 = 490.0 nM 6.31 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31546197
CCRF-CEM IC50 = 490.0 nM 6.31 Antiproliferative activity against human CCRF-CEM cells assessed as reduction in... 31546197
CEM-DNR IC50 = 490.0 nM 6.31 Antiproliferative activity against human CEM/DNR cells assessed as reduction in ... 31546197
Unchecked IC50 = 490.0 nM 6.31 Antiproliferative activity against human K562-TAX cells assessed as reduction in... 31546197
HCT-116 IC50 = 490.0 nM 6.31 Antiproliferative activity against human HCT116 p53 null cells assessed as reduc... 31546197
U2OS IC50 = 490.0 nM 6.31 Antiproliferative activity against human U2OS cells assessed as reduction in cel... 31546197

Literature References

PubMed DOI Target Context # Activities
31546197 10.1016/j.ejmech.2019.111700 HCT-116 2
31546197 10.1016/j.ejmech.2019.111700 HeLa 1
31546197 10.1016/j.ejmech.2019.111700 K562 1
31546197 10.1016/j.ejmech.2019.111700 A549 1
31546197 10.1016/j.ejmech.2019.111700 CCRF-CEM 1
31546197 10.1016/j.ejmech.2019.111700 CEM-DNR 1
31546197 10.1016/j.ejmech.2019.111700 Unchecked 1
31546197 10.1016/j.ejmech.2019.111700 U2OS 1

Data from ChEMBL 36 via Core Engine