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Compound Detail

CHEMBL4453395

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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](OC(=O)c6ccccc6)[C@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4453395
Phase Preclinical
Structure Type MOL
InChI Key RJFUHZKRMXWEMO-QLPOKUAPSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

680.9
MW (Da)
9.93
ALogP
5
HBA
1
HBD
89.9
PSA (Ų)
0.25
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 C44H56O6
MW 680.93
Aromatic Rings 2
Heavy Atoms 50
NP-Likeness 2.33

Activity Summary

EC50 8 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 4.95 4.95 11200.0 1
A253 cell line
CHEMBL614255
 EC50 4.9 4.9 12700.0 1
8505C
CHEMBL1075387
 EC50 4.79 4.79 16400.0 1
HT-29
CHEMBL384
 EC50 4.78 4.78 16500.0 1
A549
CHEMBL392
 EC50 4.76 4.76 17400.0 1
DLD-1
CHEMBL614285
 EC50 4.75 4.75 17900.0 1
SW-1736
CHEMBL614773
 EC50 4.71 4.71 19400.0 1
NIH3T3
CHEMBL614822
 EC50 4.63 4.63 23200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 11200.0 nM 4.95 Anticancer activity against human A2780 cells measured after 96 hrs by sulforhod... 31330447
A253 cell line EC50 = 12700.0 nM 4.9 Anticancer activity against human A253 cells measured after 96 hrs by sulforhoda... 31330447
8505C EC50 = 16400.0 nM 4.79 Anticancer activity against human 8505C cells measured after 96 hrs by sulforhod... 31330447
HT-29 EC50 = 16500.0 nM 4.78 Anticancer activity against human HT-29 cells measured after 96 hrs by sulforhod... 31330447
A549 EC50 = 17400.0 nM 4.76 Anticancer activity against human A549 cells measured after 96 hrs by sulforhoda... 31330447
DLD-1 EC50 = 17900.0 nM 4.75 Anticancer activity against human DLD1 cells measured after 96 hrs by sulforhoda... 31330447
SW-1736 EC50 = 19400.0 nM 4.71 Anticancer activity against human SW1736 cells measured after 96 hrs by sulforho... 31330447
NIH3T3 EC50 = 23200.0 nM 4.63 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