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Compound Detail

CHEMBL2164235

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

Basic Information

ChEMBL ID CHEMBL2164235
Phase Preclinical
Structure Type MOL
InChI Key WCVCDJYCVIIJDY-ARESDHNASA-N
Parent Compound CHEMBL2219823
Active Moiety CHEMBL2219823
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

405.0
MW (Da)
5.45
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.45
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 C27H37ClN2O6
MW 521.05
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.83

Activity Summary

IC50 10 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lanosterol synthase
CHEMBL3593
 IC50 8.11 8.11 7.8 1
KB
CHEMBL398
 IC50 5.34 5.34 4530.0 1
HeLa
CHEMBL399
 IC50 5.17 5.17 6820.0 1
Caco-2
CHEMBL614058
 IC50 5.17 5.17 6750.0 1
A549
CHEMBL392
 IC50 5.08 5.08 8410.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.9 4.7233 12600.0 3
LNCaP
CHEMBL612518
 IC50 4.73 4.73 18700.0 1
ADMET
CHEMBL612558
 IC50 4.58 4.58 26300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lanosterol synthase IC50 = 7.8 nM 8.11 Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosp... 22533316
KB IC50 = 4530.0 nM 5.34 Cytotoxicity against human KB cells after 72 hrs by MTT assay 22533316
HeLa IC50 = 6820.0 nM 5.17 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 22533316
Caco-2 IC50 = 6750.0 nM 5.17 Cytotoxicity against human Caco2 cells after 72 hrs by MTT assay 22533316
A549 IC50 = 8410.0 nM 5.08 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 22533316
NON-PROTEIN TARGET IC50 = 12600.0 nM 4.9 Cytotoxicity against human LNZ308 cells after 72 hrs by MTT assay 22533316
LNCaP IC50 = 18700.0 nM 4.73 Cytotoxicity against human LNCAP cells after 72 hrs by MTT assay 22533316
NON-PROTEIN TARGET IC50 = 18900.0 nM 4.72 Cytotoxicity against human Me300 cells after 72 hrs by MTT assay 22533316
ADMET IC50 = 26300.0 nM 4.58 Cytotoxicity against human HCEC cells assessed as reduction in cell survival aft... 22533316
NON-PROTEIN TARGET IC50 = 28000.0 nM 4.55 Cytotoxicity against human LN18 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