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Compound Detail

CHEMBL4531265

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CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@@H]1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4531265
Phase Preclinical
Structure Type MOL
InChI Key BFRXPUWFFUXTML-FGGFFJFQSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

645.9
MW (Da)
8.58
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.26
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 C41H59NO5
MW 645.93
Aromatic Rings 1
Heavy Atoms 47
NP-Likeness 2.17

Activity Summary

EC50 8 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 5.96 5.96 1100.0 1
518A2
CHEMBL4483222
 EC50 5.64 5.64 2300.0 1
FaDu
CHEMBL612250
 EC50 5.48 5.48 3300.0 1
HT-29
CHEMBL384
 EC50 5.28 5.28 5200.0 1
SW-1736
CHEMBL614773
 EC50 5.28 5.28 5200.0 1
MCF7
CHEMBL387
 EC50 5.12 5.12 7600.0 1
NIH3T3
CHEMBL614822
 EC50 5.11 5.11 7700.0 1
A549
CHEMBL392
 EC50 5.06 5.06 8800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 1100.0 nM 5.96 Cytotoxicity against human A2780 cells assessed as reduction in cell proliferati... 27149037
518A2 EC50 = 2300.0 nM 5.64 Cytotoxicity against human 518A2 cells assessed as reduction in cell proliferati... 27149037
FaDu EC50 = 3300.0 nM 5.48 Cytotoxicity against human FADU cells assessed as reduction in cell proliferatio... 27149037
HT-29 EC50 = 5200.0 nM 5.28 Cytotoxicity against human HT-29 cells assessed as reduction in cell proliferati... 27149037
SW-1736 EC50 = 5200.0 nM 5.28 Cytotoxicity against human SW1736 cells assessed as reduction in cell proliferat... 27149037
MCF7 EC50 = 7600.0 nM 5.12 Cytotoxicity against human MCF7 cells assessed as reduction in cell proliferatio... 27149037
NIH3T3 EC50 = 7700.0 nM 5.11 Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell prolifera... 27149037
A549 EC50 = 8800.0 nM 5.06 Cytotoxicity against human A549 cells assessed as reduction in cell proliferatio... 27149037

Literature References

PubMed DOI Target Context # Activities
27149037 10.1016/j.ejmech.2016.04.051 A2780 15
27149037 10.1016/j.ejmech.2016.04.051 518A2 1
27149037 10.1016/j.ejmech.2016.04.051 FaDu 1
27149037 10.1016/j.ejmech.2016.04.051 HT-29 1
27149037 10.1016/j.ejmech.2016.04.051 MCF7 1
27149037 10.1016/j.ejmech.2016.04.051 A549 1
27149037 10.1016/j.ejmech.2016.04.051 SW-1736 1
27149037 10.1016/j.ejmech.2016.04.051 NIH3T3 1

Data from ChEMBL 36 via Core Engine