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Compound Detail

CHEMBL4548377

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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)c6cc([N+](=O)[O-])cc([N+](=O)[O-])c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4548377
Phase Preclinical
Structure Type MOL
InChI Key TYPIJMUWBFWBOW-PCFMNPKBSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

666.8
MW (Da)
7.89
ALogP
8
HBA
2
HBD
170.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H50N2O9
MW 666.81
Aromatic Rings 1
Heavy Atoms 48
NP-Likeness 2.22

Activity Summary

EC50 8 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 EC50 5.38 5.38 4200.0 1
A2780
CHEMBL614004
 EC50 5.26 5.26 5500.0 1
DLD-1
CHEMBL614285
 EC50 5.14 5.14 7200.0 1
8505C
CHEMBL1075387
 EC50 5.12 5.12 7500.0 1
A253 cell line
CHEMBL614255
 EC50 5.08 5.08 8300.0 1
HT-29
CHEMBL384
 EC50 5.03 5.03 9400.0 1
SW-1736
CHEMBL614773
 EC50 4.89 4.89 12800.0 1
NIH3T3
CHEMBL614822
 EC50 4.8 4.8 15700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 EC50 = 4200.0 nM 5.38 Anticancer activity against human MCF7 cells measured after 96 hrs by sulforhoda... 31330447
A2780 EC50 = 5500.0 nM 5.26 Anticancer activity against human A2780 cells measured after 96 hrs by sulforhod... 31330447
DLD-1 EC50 = 7200.0 nM 5.14 Anticancer activity against human DLD1 cells measured after 96 hrs by sulforhoda... 31330447
8505C EC50 = 7500.0 nM 5.12 Anticancer activity against human 8505C cells measured after 96 hrs by sulforhod... 31330447
A253 cell line EC50 = 8300.0 nM 5.08 Anticancer activity against human A253 cells measured after 96 hrs by sulforhoda... 31330447
HT-29 EC50 = 9400.0 nM 5.03 Anticancer activity against human HT-29 cells measured after 96 hrs by sulforhod... 31330447
SW-1736 EC50 = 12800.0 nM 4.89 Anticancer activity against human SW1736 cells measured after 96 hrs by sulforho... 31330447
NIH3T3 EC50 = 15700.0 nM 4.8 Cytotoxicity against mouse NIH/3T3 cells measured after 96 hrs by sulforhodamine... 31330447

Literature References

PubMed DOI Target Context # Activities
31330447 10.1016/j.ejmech.2019.07.049 518A2 1
31330447 10.1016/j.ejmech.2019.07.049 8505C 1
31330447 10.1016/j.ejmech.2019.07.049 A253 cell line 1
31330447 10.1016/j.ejmech.2019.07.049 A2780 1
31330447 10.1016/j.ejmech.2019.07.049 A549 1
31330447 10.1016/j.ejmech.2019.07.049 DLD-1 1
31330447 10.1016/j.ejmech.2019.07.049 HT-29 1
31330447 10.1016/j.ejmech.2019.07.049 MCF7 1
31330447 10.1016/j.ejmech.2019.07.049 SW-1736 1
31330447 10.1016/j.ejmech.2019.07.049 NIH3T3 1

Data from ChEMBL 36 via Core Engine