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Compound Detail

CHEMBL5395110

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CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCSSCCN(CC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C(=O)CCCCCCC(=O)N5CCC(c6cc(OC(C)C)c(Nc7ncc(Cl)c(Nc8ccccc8S(=O)(=O)C(C)C)n7)cc6C)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5395110
Phase Preclinical
Structure Type MOL
InChI Key FAZQIBUGAPAWBW-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

1692.5
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C83H103ClN18O13S3
MW 1692.50

Activity Summary

IC50 9 meas. best 7.05
EC50 2 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H3122
CHEMBL4296475
 IC50 7.05 6.9533 90.0 3
NCI-H2228
CHEMBL1075536
 IC50 5.75 5.5 1760.0 2
Protein cereblon/EML4/ALK
CHEMBL4296166
 EC50 5.55 5.55 2830.0 1
Protein cereblon/Cyclin-dependent kinase 4
CHEMBL4523686
 EC50 5.43 5.43 3690.0 1
NCI-H1299
CHEMBL612255
 IC50 5.33 5.0 4730.0 2
L02
CHEMBL4296457
 IC50 4.9 4.58 12720.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 24.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H3122 IC50 = 90.0 nM 7.05 Antiproliferative activity against human NCI-H3122 cells assessed as inhibition ... 36628851
NCI-H3122 IC50 = 110.0 nM 6.96 Antiproliferative activity against human NCI-H3122 cells assessed as inhibition ... 36628851
NCI-H3122 IC50 = 140.0 nM 6.85 Antiproliferative activity against human NCI-H3122 cells assessed as inhibition ... 36628851
NCI-H2228 IC50 = 1760.0 nM 5.75 Antiproliferative activity against human NCI-H2228 cells assessed as inhibition ... 36628851
Protein cereblon/EML4/ALK EC50 = 2830.0 nM 5.55 PROTAC activity at CRBN/EML4-ALK in human NCI-H3122 cells assessed as reduction ... 36628851
Protein cereblon/Cyclin-dependent kinase 4 EC50 = 3690.0 nM 5.43 PROTAC activity at CRBN/CDK4 in human NCI-H3122 cells assessed as reduction in C... 36628851
NCI-H1299 IC50 = 4730.0 nM 5.33 Antiproliferative activity against human NCI-H1299 cells assessed as inhibition ... 36628851
NCI-H2228 IC50 = 5560.0 nM 5.25 Antiproliferative activity against human NCI-H2228 cells assessed as inhibition ... 36628851
L02 IC50 = 12720.0 nM 4.9 Cytotoxicity against human L02 cells assessed as inhibition of cell growth pretr... 36628851
NCI-H1299 IC50 = 21230.0 nM 4.67 Antiproliferative activity against human NCI-H1299 cells assessed as inhibition ... 36628851
L02 IC50 = 55340.0 nM 4.26 Cytotoxicity against human L02 cells assessed as inhibition of cell growth incub... 36628851

Literature References

PubMed DOI Target Context # Activities
36628851 10.1016/j.ejmech.2022.115082 NCI-H3122 38
36628851 10.1016/j.ejmech.2022.115082 ADMET 16
36628851 10.1016/j.ejmech.2022.115082 Protein cereblon/Cyclin-dependent kinase 4 13
36628851 10.1016/j.ejmech.2022.115082 Protein cereblon/EML4/ALK 11
36628851 10.1016/j.ejmech.2022.115082 NCI-H1299 2
36628851 10.1016/j.ejmech.2022.115082 NCI-H2228 2
36628851 10.1016/j.ejmech.2022.115082 L02 2
36628851 10.1016/j.ejmech.2022.115082 Protein cereblon/Cyclin-dependent kinase 6 2
36628851 10.1016/j.ejmech.2022.115082 Protein cereblon/ALK tyrosine kinase receptor 2
36628851 10.1016/j.ejmech.2022.115082 ALK tyrosine kinase receptor 2
36628851 10.1016/j.ejmech.2022.115082 Cyclin-dependent kinase 4 2
36628851 10.1016/j.ejmech.2022.115082 Cyclin-dependent kinase 6 2
36628851 10.1016/j.ejmech.2022.115082 Mus musculus 2
36628851 10.1016/j.ejmech.2022.115082 No relevant target 1

Data from ChEMBL 36 via Core Engine