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Compound Detail

CHEMBL425038

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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 CHEMBL425038
Phase Preclinical
Structure Type MOL
InChI Key RNXGMPDMYPADJI-UUZSYRILSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
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 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.76 5.76 1730.0 1
KB
CHEMBL398
 IC50 5.26 5.26 5450.0 1
Lu1
CHEMBL613290
 IC50 5.24 5.24 5800.0 1
HUVEC
CHEMBL613979
 IC50 5.18 5.18 6550.0 1
Col2
CHEMBL614462
 IC50 5.03 5.03 9400.0 1
A-375
CHEMBL613859
 IC50 5.01 5.01 9860.0 1
HCT-116
CHEMBL394
 IC50 4.76 4.76 17200.0 1
A549
CHEMBL392
 IC50 4.74 4.74 18400.0 1
LNCaP
CHEMBL612518
 IC50 4.71 4.71 19640.0 1
MCF7
CHEMBL387
 IC50 4.67 4.67 21340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1730.0 nM 5.76 Cytotoxicity against human promyelocytic leukemia HL60 cell line 16420055
KB IC50 = 5450.0 nM 5.26 Cytotoxicity against human oral epidermoid carcinoma KB cell line 16420055
Lu1 IC50 = 5800.0 nM 5.24 Cytotoxicity against human lung carcinoma Lu1 cell line 16420055
HUVEC IC50 = 6550.0 nM 5.18 Cytotoxicity against HUVEC cell line 16420055
Col2 IC50 = 9400.0 nM 5.03 Cytotoxicity against human colon carcinoma Col2 cell line 16420055
A-375 IC50 = 9860.0 nM 5.01 Cytotoxicity against human A375 cells assessed as cell growth inhibition after 4... 30633861
HCT-116 IC50 = 17200.0 nM 4.76 Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after... 30633861
A549 IC50 = 18400.0 nM 4.74 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... 30633861
LNCaP IC50 = 19640.0 nM 4.71 Cytotoxicity against human prostate carcinoma LNCaP cell line 16420055
MCF7 IC50 = 21340.0 nM 4.67 Cytotoxicity against human breast carcinoma MCF7 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

Data from ChEMBL 36 via Core Engine