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Compound Detail

CHEMBL465475

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C=C1C(=O)[C@@]23CC[C@@H]4[C@@]5(C)CCC[C@@]4(OC5=O)[C@@]2(C)CC[C@]1(OC)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL465475
Phase Preclinical
Structure Type MOL
InChI Key UCXBBKCPRLOQQA-HQHFYQKISA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
3.58
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H28O4
MW 344.45
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 3.32

Activity Summary

IC50 10 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.52 6.52 300.0 1
SW626
CHEMBL1075593
 IC50 6.22 6.22 600.0 1
MCF7
CHEMBL387
 IC50 6.05 6.05 900.0 1
LNCaP
CHEMBL612518
 IC50 5.92 5.92 1200.0 1
SK-MEL-2
CHEMBL614917
 IC50 5.92 5.92 1200.0 1
Lu1
CHEMBL613290
 IC50 5.7 5.7 2000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.46 5.37 3500.0 2
Col2
CHEMBL614462
 IC50 5.42 5.42 3800.0 1
KB
CHEMBL398
 IC50 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 300.0 nM 6.52 Cytotoxicity against mouse P388 cells after 72 hrs by SRB assay 12088425
SW626 IC50 = 600.0 nM 6.22 Cytotoxicity against human SW626 cells after 72 hrs by SRB assay 12088425
MCF7 IC50 = 900.0 nM 6.05 Cytotoxicity against human MCF7 cells after 72 hrs by SRB assay 12088425
LNCaP IC50 = 1200.0 nM 5.92 Cytotoxicity against human LNCAP cells after 72 hrs by SRB assay 12088425
SK-MEL-2 IC50 = 1200.0 nM 5.92 Cytotoxicity against human SK-MEL-2 cells after 72 hrs by SRB assay 12088425
Lu1 IC50 = 2000.0 nM 5.7 Cytotoxicity against human Lu1 cells after 72 hrs by SRB assay 12088425
NON-PROTEIN TARGET IC50 = 3500.0 nM 5.46 Cytotoxicity against human BC1 cells after 72 hrs by SRB assay 12088425
Col2 IC50 = 3800.0 nM 5.42 Cytotoxicity against human Col2 cells after 72 hrs by SRB assay 12088425
NON-PROTEIN TARGET IC50 = 5200.0 nM 5.28 Cytotoxicity against human KBV1 cells after 72 hrs by SRB assay 12088425
KB IC50 = 6400.0 nM 5.19 Cytotoxicity against human KB cells after 72 hrs by SRB assay 12088425

Literature References

PubMed DOI Target Context # Activities
12088425 10.1021/np010322w Mus musculus 9
12088425 10.1021/np010322w KB 6
12088425 10.1021/np010322w SK-MEL-2 5
12088425 10.1021/np010322w LNCaP 3
12088425 10.1021/np010322w Lu1 3
12088425 10.1021/np010322w MCF7 3
12088425 10.1021/np010322w P388 3
12088425 10.1021/np010322w SW626 3
12088425 10.1021/np010322w NON-PROTEIN TARGET 2
12127529 10.1016/s0960-894x(02)00350-5 Unchecked 1
12127529 10.1016/s0960-894x(02)00350-5 ADMET 1
12088425 10.1021/np010322w Col2 1

Data from ChEMBL 36 via Core Engine