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Compound Detail

CHEMBL595667

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CN(C)c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL595667
Phase Preclinical
Structure Type MOL
InChI Key VGFLJNZLWXAPCR-ZVSWTSNUSA-N
Parent Compound CHEMBL1198102
Active Moiety CHEMBL1198102
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

299.5
MW (Da)
4.70
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H30ClNO
MW 335.92
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.59

Activity Summary

IC50 4 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 5.13 5.13 7430.0 1
PC-3
CHEMBL390
 IC50 4.58 4.58 26000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.47 4.47 34160.0 1
MDA-MB-435
CHEMBL614697
 IC50 4.41 4.41 39330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 7430.0 nM 5.13 Antiangiogenic activity against HUVECs by Brdu incorporation assay 19762246
PC-3 IC50 = 26000.0 nM 4.58 Antiproliferative activity against human PC3 cells by Brdu incorporation assay 19762246
NON-PROTEIN TARGET IC50 = 34160.0 nM 4.47 Antiproliferative activity against human U87MG cells by Brdu incorporation assay 19762246
MDA-MB-435 IC50 = 39330.0 nM 4.41 Antiproliferative activity against human MDA-MB-435 cells by Brdu incorporation ... 19762246

Literature References

PubMed DOI Target Context # Activities
19762246 10.1016/j.bmc.2009.08.038 MCF7 1
19762246 10.1016/j.bmc.2009.08.038 HUVEC 1
19762246 10.1016/j.bmc.2009.08.038 PC-3 1
19762246 10.1016/j.bmc.2009.08.038 NON-PROTEIN TARGET 1
19762246 10.1016/j.bmc.2009.08.038 MDA-MB-435 1

Data from ChEMBL 36 via Core Engine