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Compound Detail

CHEMBL5557356

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C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC6=C(C7C(=O)N(c8ccccc8)C(=O)C7C=C6C(F)(F)F)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5557356
Phase Preclinical
Structure Type MOL
InChI Key KTGUAWPKYGALRP-MFZAMYDPSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

703.9
MW (Da)
9.94
ALogP
3
HBA
1
HBD
74.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H52F3NO4
MW 703.89
Aromatic Rings 1
Heavy Atoms 51
NP-Likeness 1.65

Activity Summary

IC50 8 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.37 5.37 4300.0 1
BJ
CHEMBL614358
 IC50 5.0 5.0 10000.0 1
HCT 116 TP53(-/-)
CHEMBL6066766
 IC50 4.92 4.92 12000.0 1
HCT-116
CHEMBL394
 IC50 4.89 4.89 13000.0 1
A549
CHEMBL392
 IC50 4.75 4.75 18000.0 1
U2OS
CHEMBL615023
 IC50 4.72 4.72 19000.0 1
K562
CHEMBL385
 IC50 4.68 4.68 21000.0 1
Unchecked
CHEMBL612545
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 4300.0 nM 5.37 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 38520761
BJ IC50 = 10000.0 nM 5.0 Cytotoxicity against human BJ cells assessed as reduction in cell viability incu... 38520761
HCT 116 TP53(-/-) IC50 = 12000.0 nM 4.92 Cytotoxicity against human HCT116-p53-null cells assessed as reduction in cell v... 38520761
HCT-116 IC50 = 13000.0 nM 4.89 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 38520761
A549 IC50 = 18000.0 nM 4.75 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 38520761
U2OS IC50 = 19000.0 nM 4.72 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 38520761
K562 IC50 = 21000.0 nM 4.68 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 38520761
Unchecked IC50 = 23000.0 nM 4.64 Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit... 38520761

Literature References

PubMed DOI Target Context # Activities
38520761 10.1016/j.ejmech.2024.116336 ADMET 15
38520761 10.1016/j.ejmech.2024.116336 CCRF-CEM 14
38520761 10.1016/j.ejmech.2024.116336 CEM-DNR 1
38520761 10.1016/j.ejmech.2024.116336 K562 1
38520761 10.1016/j.ejmech.2024.116336 Unchecked 1
38520761 10.1016/j.ejmech.2024.116336 A549 1
38520761 10.1016/j.ejmech.2024.116336 HCT-116 1
38520761 10.1016/j.ejmech.2024.116336 HCT 116 TP53(-/-) 1
38520761 10.1016/j.ejmech.2024.116336 U2OS 1
38520761 10.1016/j.ejmech.2024.116336 BJ 1
38520761 10.1016/j.ejmech.2024.116336 MRC5 1

Data from ChEMBL 36 via Core Engine