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Compound Detail

CHEMBL2153844

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CC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3c[nH]c4ccccc34)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2153844
Phase Preclinical
Structure Type MOL
InChI Key HLYPPOUSPCNXHO-ZRDIBKRKSA-N
11
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

357.5
MW (Da)
6.41
ALogP
1
HBA
1
HBD
32.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27NO
MW 357.50
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.29

Activity Summary

IC50 16 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.7 7.7 20.0 1
MDA-MB-361
CHEMBL614129
 IC50 7.22 7.22 60.0 2
T47D
CHEMBL614361
 IC50 7.0 7.0 100.0 1
SK-BR-3
CHEMBL613834
 IC50 5.89 5.89 1290.0 2
BT-20
CHEMBL613870
 IC50 5.88 5.88 1310.0 1
MDA-MB-157
CHEMBL1075496
 IC50 5.84 5.84 1460.0 1
MCF7
CHEMBL387
 IC50 5.77 5.77 1710.0 2
MDA-MB-231
CHEMBL400
 IC50 5.74 5.74 1830.0 2
BT-474
CHEMBL614529
 IC50 5.72 5.72 1910.0 1
MCF-12A
CHEMBL614322
 IC50 5.41 5.41 3920.0 2
ZR-75-1
CHEMBL614393
 IC50 5.41 5.41 3880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 20.0 nM 7.7 Cytotoxicity against human HCT116 cells after 3 days by SRB assay 23142674
MDA-MB-361 IC50 = 60.0 nM 7.22 Cytotoxicity against human MDA-MB-361 cells after 3 days by SRB assay 23142674
MDA-MB-361 IC50 = 60.0 nM 7.22 Antitumor activity against human MDA-MB-361 cells assessed as tumor growth inhib... 38107170
T47D IC50 = 100.0 nM 7.0 Cytotoxicity against human T47D cells after 3 days by SRB assay 23142674
SK-BR-3 IC50 = 1290.0 nM 5.89 Cytotoxicity against human SKBR3 cells after 3 days by SRB assay 23142674
SK-BR-3 IC50 = 1290.0 nM 5.89 Antiproliferative activity against human SK-BR-3 cells incubated for 72 hrs by M... 38107170
BT-20 IC50 = 1310.0 nM 5.88 Cytotoxicity against human BT20 cells after 3 days by SRB assay 23142674
MDA-MB-157 IC50 = 1460.0 nM 5.84 Cytotoxicity against human MDA-MB-157 cells after 3 days by SRB assay 23142674
MCF7 IC50 = 1710.0 nM 5.77 Cytotoxicity against human MCF7 cells after 3 days by SRB assay 23142674
MCF7 IC50 = 1710.0 nM 5.77 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 38107170
MDA-MB-231 IC50 = 1830.0 nM 5.74 Cytotoxicity against human MDA-MB-231 cells after 3 days by SRB assay 23142674
MDA-MB-231 IC50 = 1830.0 nM 5.74 Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt... 38107170
BT-474 IC50 = 1910.0 nM 5.72 Cytotoxicity against human BT474 cells after 3 days by SRB assay 23142674
ZR-75-1 IC50 = 3880.0 nM 5.41 Cytotoxicity against human ZR-75-1 cells after 3 days by SRB assay 23142674
MCF-12A IC50 = 3920.0 nM 5.41 Cytotoxicity against human MCF12A cells after 3 days by SRB assay 23142674
MCF-12A IC50 = 3920.0 nM 5.41 Antiproliferative activity against human MCF-12A cells assessed as reduction in ... 38107170

Literature References

PubMed DOI Target Context # Activities
23142674 10.1016/j.ejmech.2012.10.013 MDA-MB-231 7
23142674 10.1016/j.ejmech.2012.10.013 MCF-12A 5
23142674 10.1016/j.ejmech.2012.10.013 T47D 3
23142674 10.1016/j.ejmech.2012.10.013 MDA-MB-157 2
23142674 10.1016/j.ejmech.2012.10.013 ZR-75-1 2
23142674 10.1016/j.ejmech.2012.10.013 MDA-MB-361 2
23142674 10.1016/j.ejmech.2012.10.013 MDA-MB-453 2
23142674 10.1016/j.ejmech.2012.10.013 MCF7 2
23142674 10.1016/j.ejmech.2012.10.013 BT-20 1
23142674 10.1016/j.ejmech.2012.10.013 SK-BR-3 1
23142674 10.1016/j.ejmech.2012.10.013 BT-474 1
23142674 10.1016/j.ejmech.2012.10.013 Huh-7 1
23142674 10.1016/j.ejmech.2012.10.013 CAMA-1 1
23142674 10.1016/j.ejmech.2012.10.013 HCT-116 1
38107170 10.1039/d3md00560g MDA-MB-453 1
38107170 10.1039/d3md00560g MCF7 1
38107170 10.1039/d3md00560g CAMA-1 1
38107170 10.1039/d3md00560g SK-BR-3 1
38107170 10.1039/d3md00560g MDA-MB-361 1
38107170 10.1039/d3md00560g MDA-MB-231 1

Data from ChEMBL 36 via Core Engine