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Compound Detail

CHEMBL440759

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CC(=O)O[C@@H]1C=CC(=O)[C@@]2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440759
Phase Preclinical
Structure Type MOL
InChI Key PXCPYWFVMWHLIE-KXVBPSPBSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
3.44
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.56
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 C20H26O5
MW 346.42
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 2.89

Activity Summary

IC50 11 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.5 6.5 320.0 1
KB
CHEMBL398
 IC50 5.93 5.93 1180.0 1
Col2
CHEMBL614462
 IC50 5.81 5.81 1560.0 1
A-375
CHEMBL613859
 IC50 5.78 5.78 1670.0 1
HCT-116
CHEMBL394
 IC50 5.71 5.56 1970.0 2
Lu1
CHEMBL613290
 IC50 5.7 5.7 2020.0 1
HUVEC
CHEMBL613979
 IC50 5.54 5.54 2890.0 1
LNCaP
CHEMBL612518
 IC50 5.5 5.5 3180.0 1
MCF7
CHEMBL387
 IC50 5.45 5.45 3580.0 1
A549
CHEMBL392
 IC50 5.16 5.16 6970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 320.0 nM 6.5 Cytotoxicity against human promyelocytic leukemia HL60 cell line 16420055
KB IC50 = 1180.0 nM 5.93 Cytotoxicity against human oral epidermoid carcinoma KB cell line 16420055
Col2 IC50 = 1560.0 nM 5.81 Cytotoxicity against human colon carcinoma Col2 cell line 16420055
A-375 IC50 = 1670.0 nM 5.78 Cytotoxicity against human A375 cells assessed as cell growth inhibition after 4... 30633861
HCT-116 IC50 = 1970.0 nM 5.71 Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after... 30633861
Lu1 IC50 = 2020.0 nM 5.7 Cytotoxicity against human lung carcinoma Lu1 cell line 16420055
HUVEC IC50 = 2890.0 nM 5.54 Cytotoxicity against HUVEC cell line 16420055
LNCaP IC50 = 3180.0 nM 5.5 Cytotoxicity against human prostate carcinoma LNCaP cell line 16420055
MCF7 IC50 = 3580.0 nM 5.45 Cytotoxicity against human breast carcinoma MCF7 cell line 16420055
HCT-116 IC50 = 3940.0 nM 5.41 Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after... 30633861
A549 IC50 = 6970.0 nM 5.16 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... 30633861

Literature References

PubMed DOI Target Context # Activities
30633861 10.1021/acs.jmedchem.8b01742 HCT-116 6
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 HUVEC 1
16420055 10.1021/jm0509492 HL-60 1
30633861 10.1021/acs.jmedchem.8b01742 A549 1
30633861 10.1021/acs.jmedchem.8b01742 A-375 1
30633861 10.1021/acs.jmedchem.8b01742 Panel NCI-60 (60 carcinoma cell lines) 1

Data from ChEMBL 36 via Core Engine