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Compound Detail

CHEMBL22617

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COC(=O)[C@@]1(C)CCC[C@@]2(C)C1CC[C@]1(CO1)[C@@H]2CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL22617
Phase Preclinical
Structure Type MOL
InChI Key GZIPUTSUCRIHBV-YNQBZTTKSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

522.6
MW (Da)
5.79
ALogP
7
HBA
0
HBD
91.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H38O7
MW 522.64
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 1.67

Activity Summary

IC50 4 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 7.3 7.3 50.0 1
HT-29
CHEMBL384
 IC50 6.64 6.64 230.0 1
A549
CHEMBL392
 IC50 6.64 6.64 230.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 50.0 nM 7.3 Cytotoxic Activity against cultured cells of P-388 murine leukemia. 11312925
A549 IC50 = 230.0 nM 6.64 Cytotoxic activity against cultured cells of A-549 human lung carcinoma. 11312925
HT-29 IC50 = 230.0 nM 6.64 Cytotoxic activity against cultured cells of HT-29 human colon carcinoma. 11312925
SK-MEL-28 IC50 = 400.0 nM 6.4 Cytotoxic activity against cultured cells of MEL-28 malign human melanoma. 11312925

Literature References

PubMed DOI Target Context # Activities
11312925 10.1021/jm001048q SK-MEL-28 3
11312925 10.1021/jm001048q Homo sapiens 2
11312925 10.1021/jm001048q U-251 2
11312925 10.1021/jm001048q IGROV-1 2
11312925 10.1021/jm001048q CAKI-1 2
11312925 10.1021/jm001048q PC-3 2
11312925 10.1021/jm001048q MDA-MB-435 2
11312925 10.1021/jm001048q P388 1
11312925 10.1021/jm001048q A549 1
11312925 10.1021/jm001048q HT-29 1
11312925 10.1021/jm001048q NCI-H522 1
11312925 10.1021/jm001048q NCI-H520 1
11312925 10.1021/jm001048q NON-PROTEIN TARGET 1
11312925 10.1021/jm001048q SW-620 1

Data from ChEMBL 36 via Core Engine