Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL23442

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccc2c(c1)C(=O)C=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23442
Phase Preclinical
Structure Type MOL
InChI Key RVNDPBRBSHYELR-NHKOBWHYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

420.6
MW (Da)
5.51
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32O4
MW 420.55
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 2.13

Activity Summary

IC50 4 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 7.0 7.0 100.0 1
HT-29
CHEMBL384
 IC50 6.7 6.7 200.0 1
A549
CHEMBL392
 IC50 6.7 6.7 200.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 100.0 nM 7.0 Cytotoxic Activity against cultured cells of P-388 murine leukemia. 11312925
A549 IC50 = 200.0 nM 6.7 Cytotoxic activity against cultured cells of A-549 human lung carcinoma. 11312925
HT-29 IC50 = 200.0 nM 6.7 Cytotoxic activity against cultured cells of HT-29 human colon carcinoma. 11312925
SK-MEL-28 IC50 = 200.0 nM 6.7 Cytotoxic activity against cultured cells of MEL-28 malign human melanoma. 11312925

Literature References

PubMed DOI Target Context # Activities
11312925 10.1021/jm001048q NCI-H520 2
11312925 10.1021/jm001048q HCT-116 2
11312925 10.1021/jm001048q U-251 2
11312925 10.1021/jm001048q M14 2
11312925 10.1021/jm001048q IGROV-1 2
11312925 10.1021/jm001048q ACHN 2
11312925 10.1021/jm001048q PC-3 2
11312925 10.1021/jm001048q BT-549 2
11312925 10.1021/jm001048q P388 1
11312925 10.1021/jm001048q A549 1
11312925 10.1021/jm001048q HT-29 1
11312925 10.1021/jm001048q SK-MEL-28 1
11312925 10.1021/jm001048q leukaemia cell line 1
11312925 10.1021/jm001048q Homo sapiens 1

Data from ChEMBL 36 via Core Engine