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Compound Detail

CHEMBL2164234

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CCN(CCO)CCCC#C[C@H]1CC[C@H](N(C)C(=O)Oc2ccc(Cl)cc2)CC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2164234
Phase Preclinical
Structure Type MOL
InChI Key USHZOFAMBDBKIO-URGWDIIDSA-N
Parent Compound CHEMBL2219906
Active Moiety CHEMBL2219906
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

421.0
MW (Da)
4.43
ALogP
4
HBA
1
HBD
53.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H34Cl2N2O3
MW 457.44
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.85

Activity Summary

IC50 11 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lanosterol synthase
CHEMBL3593
 IC50 8.0 8.0 10.0 1
Caco-2
CHEMBL614058
 IC50 5.32 5.32 4810.0 1
KB
CHEMBL398
 IC50 5.23 5.23 5860.0 1
HeLa
CHEMBL399
 IC50 5.06 5.06 8640.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.87 4.7375 13400.0 4
A549
CHEMBL392
 IC50 4.87 4.87 13590.0 1
LNCaP
CHEMBL612518
 IC50 4.63 4.63 23600.0 1
ADMET
CHEMBL612558
 IC50 4.54 4.54 29100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lanosterol synthase IC50 = 10.0 nM 8.0 Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosp... 22533316
Caco-2 IC50 = 4810.0 nM 5.32 Cytotoxicity against human Caco2 cells after 72 hrs by MTT assay 22533316
KB IC50 = 5860.0 nM 5.23 Cytotoxicity against human KB cells after 72 hrs by MTT assay 22533316
HeLa IC50 = 8640.0 nM 5.06 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 22533316
NON-PROTEIN TARGET IC50 = 13400.0 nM 4.87 Cytotoxicity against human LN18 cells assessed as reduction in cell survival aft... 22533316
A549 IC50 = 13590.0 nM 4.87 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 22533316
NON-PROTEIN TARGET IC50 = 15300.0 nM 4.82 Cytotoxicity against human LNZ308 cells after 72 hrs by MTT assay 22533316
NON-PROTEIN TARGET IC50 = 21100.0 nM 4.68 Cytotoxicity against human LN229 cells assessed as reduction in cell survival af... 22533316
LNCaP IC50 = 23600.0 nM 4.63 Cytotoxicity against human LNCAP cells after 72 hrs by MTT assay 22533316
NON-PROTEIN TARGET IC50 = 26200.0 nM 4.58 Cytotoxicity against human Me300 cells after 72 hrs by MTT assay 22533316
ADMET IC50 = 29100.0 nM 4.54 Cytotoxicity against human HCEC cells assessed as reduction in cell survival aft... 22533316

Literature References

PubMed DOI Target Context # Activities
22533316 10.1021/jm300256z ADMET 6
22533316 10.1021/jm300256z NON-PROTEIN TARGET 4
22533316 10.1021/jm300256z No relevant target 3
22533316 10.1021/jm300256z LN-229 1
22533316 10.1021/jm300256z LN-18 1
22533316 10.1021/jm300256z OVCAR 1
22533316 10.1021/jm300256z MCF7 1
22533316 10.1021/jm300256z LNCaP 1
22533316 10.1021/jm300256z KB 1
22533316 10.1021/jm300256z HeLa 1
22533316 10.1021/jm300256z Caco-2 1
22533316 10.1021/jm300256z A549 1
22533316 10.1021/jm300256z Lanosterol synthase 1

Data from ChEMBL 36 via Core Engine