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Compound Detail

CHEMBL4280590

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CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)N5CCNCC5)CC[C@]43C)[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4280590
Phase Preclinical
Structure Type MOL
InChI Key CNDCXZGFJCZYGW-PTFFZKRFSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

682.9
MW (Da)
6.09
ALogP
8
HBA
1
HBD
111.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H62N2O7
MW 682.94
Aromatic Rings 0
Heavy Atoms 49
NP-Likeness 2.18

Activity Summary

EC50 12 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 6.1 6.1 800.0 2
HT-29
CHEMBL384
 EC50 5.89 5.89 1300.0 2
A-375
CHEMBL613859
 EC50 5.89 5.89 1300.0 1
A549
CHEMBL392
 EC50 5.85 5.85 1400.0 1
8505C
CHEMBL1075387
 EC50 5.82 5.82 1500.0 1
518A2
CHEMBL4483222
 EC50 5.82 5.82 1500.0 1
NIH3T3
CHEMBL614822
 EC50 5.75 5.75 1800.0 2
MCF7
CHEMBL387
 EC50 5.7 5.7 2000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 800.0 nM 6.1 Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine B assay 30278332
A2780 EC50 = 800.0 nM 6.1 Cytotoxicity against human A2780 cells incubated for 72 hrs by SRB assay 36780832
HT-29 EC50 = 1300.0 nM 5.89 Cytotoxicity against human HT-29 cells after 96 hrs by sulforhodamine B assay 30278332
A-375 EC50 = 1300.0 nM 5.89 Cytotoxicity against human A-375 cells incubated for 72 hrs by SRB assay 36780832
HT-29 EC50 = 1300.0 nM 5.89 Cytotoxicity against human HT-29 cells incubated for 72 hrs by SRB assay 36780832
A549 EC50 = 1400.0 nM 5.85 Cytotoxicity against human A549 cells after 96 hrs by sulforhodamine B assay 30278332
8505C EC50 = 1500.0 nM 5.82 Cytotoxicity against human 8505C cells after 96 hrs by sulforhodamine B assay 30278332
518A2 EC50 = 1500.0 nM 5.82 Cytotoxicity against human 518A2 cells after 96 hrs by sulforhodamine B assay 30278332
NIH3T3 EC50 = 1800.0 nM 5.75 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine B assay 30278332
NIH3T3 EC50 = 1800.0 nM 5.75 Cytotoxicity against mouse NIH/3T3 cells incubated for 72 hrs by SRB assay 36780832
MCF7 EC50 = 2000.0 nM 5.7 Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine B assay 30278332
MCF7 EC50 = 2000.0 nM 5.7 Cytotoxicity against human MCF7 cells incubated for 72 hrs by SRB assay 36780832

Literature References

PubMed DOI Target Context # Activities
30278332 10.1016/j.ejmech.2018.09.066 8505C 1
30278332 10.1016/j.ejmech.2018.09.066 A549 1
30278332 10.1016/j.ejmech.2018.09.066 MCF7 1
30278332 10.1016/j.ejmech.2018.09.066 HT-29 1
30278332 10.1016/j.ejmech.2018.09.066 518A2 1
30278332 10.1016/j.ejmech.2018.09.066 NIH3T3 1
30278332 10.1016/j.ejmech.2018.09.066 A2780 1
36780832 10.1016/j.ejmech.2023.115189 A-375 1
36780832 10.1016/j.ejmech.2023.115189 HT-29 1
36780832 10.1016/j.ejmech.2023.115189 MCF7 1
36780832 10.1016/j.ejmech.2023.115189 A2780 1
36780832 10.1016/j.ejmech.2023.115189 HeLa 1
36780832 10.1016/j.ejmech.2023.115189 NIH3T3 1
36780832 10.1016/j.ejmech.2023.115189 ADMET 1

Data from ChEMBL 36 via Core Engine