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Compound Detail

CHEMBL5424343

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C#CCOC(=O)[C@]12CC[C@@H](C(=C)C=O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)Cc5nccnc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5424343
Phase Preclinical
Structure Type MOL
InChI Key RGWQQKKWGHCCJX-FCZZHCJTSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

542.8
MW (Da)
6.50
ALogP
5
HBA
0
HBD
69.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H46N2O3
MW 542.76
Aromatic Rings 1
Heavy Atoms 40
NP-Likeness 2.38

Activity Summary

IC50 10 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.37 6.37 430.0 1
Unchecked
CHEMBL612545
 IC50 5.85 5.525 1400.0 2
U2OS
CHEMBL615023
 IC50 5.85 5.85 1400.0 1
K562
CHEMBL385
 IC50 5.8 5.8 1600.0 1
A549
CHEMBL392
 IC50 5.77 5.77 1700.0 1
CEM-DNR
CHEMBL614547
 IC50 5.77 5.77 1700.0 1
MRC5
CHEMBL614181
 IC50 5.18 5.18 6600.0 1
HCT-116
CHEMBL394
 IC50 5.16 5.16 7000.0 1
BJ
CHEMBL614358
 IC50 5.14 5.14 7200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 430.0 nM 6.37 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 36174412
Unchecked IC50 = 1400.0 nM 5.85 Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit... 36174412
U2OS IC50 = 1400.0 nM 5.85 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 36174412
K562 IC50 = 1600.0 nM 5.8 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 36174412
CEM-DNR IC50 = 1700.0 nM 5.77 Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability... 36174412
A549 IC50 = 1700.0 nM 5.77 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 36174412
Unchecked IC50 = 6300.0 nM 5.2 Cytotoxicity against human HCT116-p53-null cells assessed as reduction in cell v... 36174412
MRC5 IC50 = 6600.0 nM 5.18 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... 36174412
HCT-116 IC50 = 7000.0 nM 5.16 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36174412
BJ IC50 = 7200.0 nM 5.14 Cytotoxicity against human BJ cells assessed as reduction in cell viability incu... 36174412

Literature References

PubMed DOI Target Context # Activities
36174412 10.1016/j.ejmech.2022.114777 Unchecked 2
36174412 10.1016/j.ejmech.2022.114777 CCRF-CEM 1
36174412 10.1016/j.ejmech.2022.114777 CEM-DNR 1
36174412 10.1016/j.ejmech.2022.114777 K562 1
36174412 10.1016/j.ejmech.2022.114777 HCT-116 1
36174412 10.1016/j.ejmech.2022.114777 A549 1
36174412 10.1016/j.ejmech.2022.114777 U2OS 1
36174412 10.1016/j.ejmech.2022.114777 BJ 1
36174412 10.1016/j.ejmech.2022.114777 MRC5 1
36174412 10.1016/j.ejmech.2022.114777 ADMET 1

Data from ChEMBL 36 via Core Engine