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Compound Detail

CHEMBL4846166

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C=C(/C=C/c1ccncc1)[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 CHEMBL4846166
Phase Preclinical
Structure Type MOL
InChI Key AURALCPWRRXGCA-CIZOAVRSSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

545.8
MW (Da)
8.18
ALogP
3
HBA
2
HBD
70.4
PSA (Ų)
0.37
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H51NO3
MW 545.81
Aromatic Rings 1
Heavy Atoms 40
NP-Likeness 2.41

Activity Summary

IC50 8 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.23 5.23 5900.0 1
Unchecked
CHEMBL612545
 IC50 4.69 4.6 20600.0 2
CEM-DNR
CHEMBL614547
 IC50 4.69 4.69 20500.0 1
U2OS
CHEMBL615023
 IC50 4.53 4.53 29700.0 1
HCT-116
CHEMBL394
 IC50 4.46 4.46 35000.0 1
K562
CHEMBL385
 IC50 4.36 4.36 43400.0 1
A549
CHEMBL392
 IC50 4.34 4.34 46000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 5900.0 nM 5.23 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 34311159
CEM-DNR IC50 = 20500.0 nM 4.69 Cytotoxicity against daunorubicin resistant human CEM-DNR cells assessed as redu... 34311159
Unchecked IC50 = 20600.0 nM 4.69 Cytotoxicity against paclitaxel resistant human K562-Tax cells assessed as reduc... 34311159
U2OS IC50 = 29700.0 nM 4.53 Cytotoxicity against human U2OS cells assessed as reduction in cell viability me... 34311159
Unchecked IC50 = 30600.0 nM 4.51 Cytotoxicity against human HCT116 p53-null cells assessed as reduction in cell v... 34311159
HCT-116 IC50 = 35000.0 nM 4.46 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 34311159
K562 IC50 = 43400.0 nM 4.36 Cytotoxicity against human K562 cells assessed as reduction in cell viability me... 34311159
A549 IC50 = 46000.0 nM 4.34 Cytotoxicity against human A549 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