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Compound Detail

CHEMBL4161622

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C/C=C1/CN2CC[C@@]34c5c(ccc6c5O[C@@H]5OC[C@@H]7[C@@H](C[C@H]8c9c(c%10ccccc%10n9C)C[C@@H]7N8C)[C@@H]5[C@@H]6C)N(C)[C@H]3[C@@H]2C[C@H]1C4C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161622
Phase Preclinical
Structure Type MOL
InChI Key WLLIEUDAFLJSON-FTSLAJAJSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

674.9
MW (Da)
5.78
ALogP
8
HBA
0
HBD
59.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C42H50N4O4
MW 674.89
Aromatic Rings 3
Heavy Atoms 50
NP-Likeness 1.91

Activity Summary

IC50 10 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.52 6.52 300.0 1
Unchecked
CHEMBL612545
 IC50 6.16 6.16 700.0 1
KB/VJ300
CHEMBL4513128
 IC50 6.05 5.61 900.0 2
MDA-MB-231
CHEMBL400
 IC50 5.48 5.48 3300.0 1
MCF7
CHEMBL387
 IC50 5.42 5.42 3800.0 1
LNCaP
CHEMBL612518
 IC50 5.41 5.41 3900.0 1
HCT-116
CHEMBL394
 IC50 5.28 5.28 5200.0 1
A549
CHEMBL392
 IC50 5.19 5.19 6500.0 1
PC-3
CHEMBL390
 IC50 5.14 5.14 7200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 300.0 nM 6.52 Growth inhibition of human HT-29 cells after 72 hrs by MTT assay 29746134
Unchecked IC50 = 700.0 nM 6.16 Growth inhibition of human KB/S cells after 72 hrs by MTT assay 29746134
KB/VJ300 IC50 = 900.0 nM 6.05 Growth inhibition of human KB/VJ300 cells after 72 hrs in presence of 0.1 uM of ... 29746134
MDA-MB-231 IC50 = 3300.0 nM 5.48 Growth inhibition of human MDA-MB-231 cells after 72 hrs by MTT assay 29746134
MCF7 IC50 = 3800.0 nM 5.42 Growth inhibition of human MCF7 cells after 72 hrs by MTT assay 29746134
LNCaP IC50 = 3900.0 nM 5.41 Growth inhibition of human LNCAP cells after 72 hrs by MTT assay 29746134
HCT-116 IC50 = 5200.0 nM 5.28 Growth inhibition of human HCT116 cells after 72 hrs by MTT assay 29746134
A549 IC50 = 6500.0 nM 5.19 Growth inhibition of human A549 cells after 72 hrs by MTT assay 29746134
KB/VJ300 IC50 = 6700.0 nM 5.17 Growth inhibition of human KB/VJ300 cells after 72 hrs by MTT assay 29746134
PC-3 IC50 = 7200.0 nM 5.14 Growth inhibition of human PC3 cells after 72 hrs by MTT assay 29746134

Literature References

PubMed DOI Target Context # Activities
29746134 10.1021/acs.jnatprod.8b00170 KB/VJ300 2
29746134 10.1021/acs.jnatprod.8b00170 Unchecked 1
29746134 10.1021/acs.jnatprod.8b00170 PC-3 1
29746134 10.1021/acs.jnatprod.8b00170 A549 1
29746134 10.1021/acs.jnatprod.8b00170 HCT-116 1
29746134 10.1021/acs.jnatprod.8b00170 HT-29 1
29746134 10.1021/acs.jnatprod.8b00170 MDA-MB-231 1
29746134 10.1021/acs.jnatprod.8b00170 MCF7 1
29746134 10.1021/acs.jnatprod.8b00170 LNCaP 1

Data from ChEMBL 36 via Core Engine