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Compound Detail

CHEMBL4867789

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C=C(/C=C/c1ccc(C(=O)O)cc1)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4867789
Phase Preclinical
Structure Type MOL
InChI Key OOBZNPVHNHTCHS-RXJALYTHSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

588.8
MW (Da)
8.48
ALogP
3
HBA
3
HBD
94.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H52O5
MW 588.83
Aromatic Rings 1
Heavy Atoms 43
NP-Likeness 2.34

Activity Summary

IC50 6 meas. best 4.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.76 4.76 17500.0 1
CEM-DNR
CHEMBL614547
 IC50 4.5 4.5 32000.0 1
HCT-116
CHEMBL394
 IC50 4.41 4.41 39000.0 1
Unchecked
CHEMBL612545
 IC50 4.41 4.39 39200.0 2
U2OS
CHEMBL615023
 IC50 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 17500.0 nM 4.76 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 34311159
CEM-DNR IC50 = 32000.0 nM 4.5 Cytotoxicity against daunorubicin resistant human CEM-DNR cells assessed as redu... 34311159
HCT-116 IC50 = 39000.0 nM 4.41 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 34311159
Unchecked IC50 = 39200.0 nM 4.41 Cytotoxicity against paclitaxel resistant human K562-Tax cells assessed as reduc... 34311159
Unchecked IC50 = 42500.0 nM 4.37 Cytotoxicity against human HCT116 p53-null cells assessed as reduction in cell v... 34311159
U2OS IC50 = 49000.0 nM 4.31 Cytotoxicity against human U2OS cells assessed as reduction in cell viability me... 34311159

Literature References

PubMed DOI Target Context # Activities
34311159 10.1016/j.ejmech.2021.113706 Unchecked 2
34311159 10.1016/j.ejmech.2021.113706 CCRF-CEM 1
34311159 10.1016/j.ejmech.2021.113706 CEM-DNR 1
34311159 10.1016/j.ejmech.2021.113706 HCT-116 1
34311159 10.1016/j.ejmech.2021.113706 K562 1
34311159 10.1016/j.ejmech.2021.113706 A549 1
34311159 10.1016/j.ejmech.2021.113706 U2OS 1
34311159 10.1016/j.ejmech.2021.113706 BJ 1
34311159 10.1016/j.ejmech.2021.113706 MRC5 1

Data from ChEMBL 36 via Core Engine