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Compound Detail

CHEMBL239445

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CCC1CCN(c2cc(C(=O)/C=C/c3ccc(Cl)cc3)c(OC)cc2OC)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239445
Phase Preclinical
Structure Type MOL
InChI Key BXQFLCWHUCMPTA-JXMROGBWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

413.9
MW (Da)
5.88
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28ClNO3
MW 413.95
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.47

Activity Summary

IC50 3 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.47 5.47 3400.0 1
HCT-116
CHEMBL394
 IC50 5.17 5.17 6800.0 1
ADMET
CHEMBL612558
 IC50 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 3400.0 nM 5.47 Antiproliferative activity against human MCF7 cells 17804245
HCT-116 IC50 = 6800.0 nM 5.17 Antiproliferative activity against human HCT116 cells 17804245
ADMET IC50 = 7800.0 nM 5.11 Antiproliferative activity against human CCL186 cells 17804245

Literature References

PubMed DOI Target Context # Activities
17804245 10.1016/j.bmc.2007.07.042 MCF7 2
17804245 10.1016/j.bmc.2007.07.042 HCT-116 2
17804245 10.1016/j.bmc.2007.07.042 ADMET 1

Data from ChEMBL 36 via Core Engine