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Compound Detail

CHEMBL4472414

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

Basic Information

ChEMBL ID CHEMBL4472414
Phase Preclinical
Structure Type MOL
InChI Key CSROAEGSWVFQFH-VCIHGHCBSA-N
8
Targets
8
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 2.47

Activity Summary

EC50 8 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 EC50 5.48 5.48 3300.0 1
DLD-1
CHEMBL614285
 EC50 5.28 5.28 5200.0 1
A253 cell line
CHEMBL614255
 EC50 5.27 5.27 5400.0 1
A549
CHEMBL392
 EC50 5.24 5.24 5800.0 1
518A2
CHEMBL4483222
 EC50 5.17 5.17 6800.0 1
8505C
CHEMBL1075387
 EC50 5.16 5.16 6900.0 1
NIH3T3
CHEMBL614822
 EC50 5.15 5.15 7100.0 1
SW-1736
CHEMBL614773
 EC50 4.89 4.89 12900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 EC50 = 3300.0 nM 5.48 Anticancer activity against human MCF7 cells measured after 96 hrs by sulforhoda... 31330447
DLD-1 EC50 = 5200.0 nM 5.28 Anticancer activity against human DLD1 cells measured after 96 hrs by sulforhoda... 31330447
A253 cell line EC50 = 5400.0 nM 5.27 Anticancer activity against human A253 cells measured after 96 hrs by sulforhoda... 31330447
A549 EC50 = 5800.0 nM 5.24 Anticancer activity against human A549 cells measured after 96 hrs by sulforhoda... 31330447
518A2 EC50 = 6800.0 nM 5.17 Anticancer activity against human 518A2 cells measured after 96 hrs by sulforhod... 31330447
8505C EC50 = 6900.0 nM 5.16 Anticancer activity against human 8505C cells measured after 96 hrs by sulforhod... 31330447
NIH3T3 EC50 = 7100.0 nM 5.15 Cytotoxicity against mouse NIH/3T3 cells measured after 96 hrs by sulforhodamine... 31330447
SW-1736 EC50 = 12900.0 nM 4.89 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 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