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Compound Detail

CHEMBL381302

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CO[C@@H]1CC(=O)[C@@]2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL381302
Phase Preclinical
Structure Type MOL
InChI Key RNXGMPDMYPADJI-JJRQFJOQSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
2.72
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H28O5
MW 336.43
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 3.03

Activity Summary

IC50 10 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.35 6.35 450.0 1
KB
CHEMBL398
 IC50 5.85 5.85 1400.0 1
HUVEC
CHEMBL613979
 IC50 5.75 5.75 1790.0 1
MCF7
CHEMBL387
 IC50 5.65 5.65 2230.0 1
Lu1
CHEMBL613290
 IC50 5.54 5.54 2860.0 1
Col2
CHEMBL614462
 IC50 5.54 5.54 2920.0 1
HCT-116
CHEMBL394
 IC50 5.46 5.46 3500.0 1
A-375
CHEMBL613859
 IC50 5.43 5.43 3700.0 1
A549
CHEMBL392
 IC50 5.36 5.36 4360.0 1
LNCaP
CHEMBL612518
 IC50 5.3 5.3 5060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 450.0 nM 6.35 Cytotoxicity against human promyelocytic leukemia HL60 cell line 16420055
KB IC50 = 1400.0 nM 5.85 Cytotoxicity against human oral epidermoid carcinoma KB cell line 16420055
HUVEC IC50 = 1790.0 nM 5.75 Cytotoxicity against HUVEC cell line 16420055
MCF7 IC50 = 2230.0 nM 5.65 Cytotoxicity against human breast carcinoma MCF7 cell line 16420055
Lu1 IC50 = 2860.0 nM 5.54 Cytotoxicity against human lung carcinoma Lu1 cell line 16420055
Col2 IC50 = 2920.0 nM 5.54 Cytotoxicity against human colon carcinoma Col2 cell line 16420055
HCT-116 IC50 = 3500.0 nM 5.46 Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after... 30633861
A-375 IC50 = 3700.0 nM 5.43 Cytotoxicity against human A375 cells assessed as cell growth inhibition after 4... 30633861
A549 IC50 = 4360.0 nM 5.36 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... 30633861
LNCaP IC50 = 5060.0 nM 5.3 Cytotoxicity against human prostate carcinoma LNCaP cell line 16420055

Literature References

PubMed DOI Target Context # Activities
16420055 10.1021/jm0509492 KB 1
16420055 10.1021/jm0509492 Lu1 1
16420055 10.1021/jm0509492 Col2 1
16420055 10.1021/jm0509492 LNCaP 1
16420055 10.1021/jm0509492 MCF7 1
16420055 10.1021/jm0509492 HL-60 1
16420055 10.1021/jm0509492 HUVEC 1
30633861 10.1021/acs.jmedchem.8b01742 A549 1
30633861 10.1021/acs.jmedchem.8b01742 A-375 1
30633861 10.1021/acs.jmedchem.8b01742 HCT-116 1
30633861 10.1021/acs.jmedchem.8b01742 Panel NCI-60 (60 carcinoma cell lines) 1

Data from ChEMBL 36 via Core Engine