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Compound Detail

CHEMBL4846997

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CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@H](CC[C@@H](C)COC(=O)[C@@H](N)Cc6c[nH]c7ccccc67)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4846997
Phase Preclinical
Structure Type MOL
InChI Key QRNPELUMDCYICS-WDGWPKBOSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

644.9
MW (Da)
7.52
ALogP
6
HBA
2
HBD
103.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H56N2O5
MW 644.90
Aromatic Rings 2
Heavy Atoms 47
NP-Likeness 1.93

Activity Summary

IC50 6 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.36 5.36 4410.0 1
T-24
CHEMBL614774
 IC50 5.2 5.2 6340.0 1
A549
CHEMBL392
 IC50 5.11 5.11 7820.0 1
MCF7
CHEMBL387
 IC50 4.95 4.95 11320.0 1
HepG2
CHEMBL395
 IC50 4.9 4.9 12650.0 1
MKN-45
CHEMBL614354
 IC50 4.79 4.79 16230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 4410.0 nM 5.36 Cytotoxicity against human K562 cells assessed as inhibition of cell growth incu... 33740546
T-24 IC50 = 6340.0 nM 5.2 Cytotoxicity against human T24 cells assessed as inhibition of cell growth incub... 33740546
A549 IC50 = 7820.0 nM 5.11 Cytotoxicity against human A549 cells assessed as inhibition of cell growth incu... 33740546
MCF7 IC50 = 11320.0 nM 4.95 Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu... 33740546
HepG2 IC50 = 12650.0 nM 4.9 Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth inc... 33740546
MKN-45 IC50 = 16230.0 nM 4.79 Cytotoxicity against human MNK45 cells assessed as inhibition of cell growth inc... 33740546

Literature References

PubMed DOI Target Context # Activities
33740546 10.1016/j.ejmech.2021.113361 K562 34
33740546 10.1016/j.ejmech.2021.113361 A549 2
33740546 10.1016/j.ejmech.2021.113361 T-24 1
33740546 10.1016/j.ejmech.2021.113361 MKN-45 1
33740546 10.1016/j.ejmech.2021.113361 HepG2 1
33740546 10.1016/j.ejmech.2021.113361 MCF7 1

Data from ChEMBL 36 via Core Engine