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Compound Detail

CHEMBL226197

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CC1(C)C(CC[C@@H]2[C@@]3(C)CC[C@@H](O)C(C)(C)O[C@@H]3CC[C@]2(C)O)C(C=O)=CCC2C1CC[C@@]2(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL226197
Phase Preclinical
Structure Type MOL
InChI Key BDNMFPOVAWCGRX-NXHAIPTASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

490.7
MW (Da)
5.20
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H50O5
MW 490.73
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 2.94

Activity Summary

IC50 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 8.3 8.3 5.0 1
Unchecked
CHEMBL612545
 IC50 5.54 5.54 2850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 5.0 nM 8.3 Reversal of P-gp-mediated multidrug resistance to Cytotoxicity of colchicine aga... 17488128
Unchecked IC50 = 2850.0 nM 5.54 Reversal of P-gp-mediated multidrug resistance to Cytotoxicity of colchicine aga... 17488128

Literature References

PubMed DOI Target Context # Activities
17488128 10.1021/np0605889 NON-PROTEIN TARGET 3
17488128 10.1021/np0605889 KB 3-1 1
17488128 10.1021/np0605889 Unchecked 1
17488128 10.1021/np0605889 KB 1

Data from ChEMBL 36 via Core Engine