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Compound Detail

CHEMBL4473527

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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)c6ccccc6Cl)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473527
Phase Preclinical
Structure Type MOL
InChI Key KWQVFOCWXPVHTE-VCIHGHCBSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

611.3
MW (Da)
8.72
ALogP
4
HBA
2
HBD
83.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H51ClO5
MW 611.26
Aromatic Rings 1
Heavy Atoms 43
NP-Likeness 2.41

Activity Summary

EC50 10 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 5.33 5.33 4700.0 1
MCF7
CHEMBL387
 EC50 5.25 5.25 5600.0 1
A549
CHEMBL392
 EC50 5.12 5.12 7500.0 1
DLD-1
CHEMBL614285
 EC50 5.12 5.12 7600.0 1
518A2
CHEMBL4483222
 EC50 5.08 5.08 8300.0 1
HT-29
CHEMBL384
 EC50 5.07 5.07 8500.0 1
8505C
CHEMBL1075387
 EC50 5.05 5.05 8900.0 1
A253 cell line
CHEMBL614255
 EC50 4.98 4.98 10400.0 1
NIH3T3
CHEMBL614822
 EC50 4.98 4.98 10400.0 1
SW-1736
CHEMBL614773
 EC50 4.86 4.86 13900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 4700.0 nM 5.33 Anticancer activity against human A2780 cells measured after 96 hrs by sulforhod... 31330447
MCF7 EC50 = 5600.0 nM 5.25 Anticancer activity against human MCF7 cells measured after 96 hrs by sulforhoda... 31330447
A549 EC50 = 7500.0 nM 5.12 Anticancer activity against human A549 cells measured after 96 hrs by sulforhoda... 31330447
DLD-1 EC50 = 7600.0 nM 5.12 Anticancer activity against human DLD1 cells measured after 96 hrs by sulforhoda... 31330447
518A2 EC50 = 8300.0 nM 5.08 Anticancer activity against human 518A2 cells measured after 96 hrs by sulforhod... 31330447
HT-29 EC50 = 8500.0 nM 5.07 Anticancer activity against human HT-29 cells measured after 96 hrs by sulforhod... 31330447
8505C EC50 = 8900.0 nM 5.05 Anticancer activity against human 8505C cells measured after 96 hrs by sulforhod... 31330447
A253 cell line EC50 = 10400.0 nM 4.98 Anticancer activity against human A253 cells measured after 96 hrs by sulforhoda... 31330447
NIH3T3 EC50 = 10400.0 nM 4.98 Cytotoxicity against mouse NIH/3T3 cells measured after 96 hrs by sulforhodamine... 31330447
SW-1736 EC50 = 13900.0 nM 4.86 Anticancer activity against human SW1736 cells measured after 96 hrs by sulforho... 31330447

Literature References

PubMed DOI Target Context # Activities
31330447 10.1016/j.ejmech.2019.07.049 A2780 5
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 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