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Compound Detail

CHEMBL4875115

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CCc1cc2c(cc1N1CCN(C(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4875115
Phase Preclinical
Structure Type MOL
InChI Key UMEMOEKJTJMMJN-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
10
PK Parameters
16
Publications
0
Known Names

Molecular Properties

711.8
MW (Da)
3.63
ALogP
9
HBA
3
HBD
175.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H37N7O6
MW 711.78
Aromatic Rings 4
Heavy Atoms 53
NP-Likeness -0.40

Activity Summary

IC50 4 meas. best 8.49
EC50 2 meas. best 7.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SR
CHEMBL614300
 IC50 8.49 8.49 3.2 1
Protein cereblon/EML4/ALK
CHEMBL4296166
 EC50 7.56 7.56 27.4 1
KARPAS-299
CHEMBL2366156
 IC50 7.38 7.38 42.0 1
NCI-H3122
CHEMBL4296475
 IC50 7.21 7.21 62.0 1
Protein cereblon/NPM/ALK
CHEMBL4296165
 EC50 6.93 6.93 116.5 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 4.87 4.87 13630.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 146.43 ng.hr.mL-1 Rattus norvegicus
AUC 546.37 ng.hr.mL-1 Rattus norvegicus
Cmax 1396.92 nM Rattus norvegicus
Cmax 153.84 nM Rattus norvegicus
T1/2 0.42 hr Rattus norvegicus
T1/2 30.5 hr Rattus norvegicus
Tmax 0.03 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus
Vd 3.89 L.kg-1 Rattus norvegicus
Vd 1685.67 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SR IC50 = 3.2 nM 8.49 Antiproliferative activity against ALK positive human SR cells 33751979
Protein cereblon/EML4/ALK EC50 = 27.4 nM 7.56 Protac activity at CRBN/EML4-ALK in human NCI-H3122 cells assessed as induction ... 34176264
KARPAS-299 IC50 = 42.0 nM 7.38 Antiproliferative activity against ALK-positive human KARPAS-299 cells assessed ... 34176264
NCI-H3122 IC50 = 62.0 nM 7.21 Antiproliferative activity against ALK-positive human NCI-H3122 cells assessed a... 34176264
Protein cereblon/NPM/ALK EC50 = 116.5 nM 6.93 Protac activity at CRBN/NPM-ALK in human KARPAS-299 cells assessed as induction ... 34176264
ALK tyrosine kinase receptor IC50 = 13630.0 nM 4.87 Binding affinity to ALK (unknown origin) using TK as substrate incubated for 1 h... 34176264

Literature References

PubMed DOI Target Context # Activities
34176264 10.1021/acs.jmedchem.1c00270 ADMET 18
34176264 10.1021/acs.jmedchem.1c00270 Protein cereblon/EML4/ALK 10
34176264 10.1021/acs.jmedchem.1c00270 Protein cereblon/NPM/ALK 9
34176264 10.1021/acs.jmedchem.1c00270 KARPAS-299 8
34176264 10.1021/acs.jmedchem.1c00270 Unchecked 8
33751979 10.1016/j.ejmech.2021.113335 Protein cereblon/ALK tyrosine kinase receptor 6
34176264 10.1021/acs.jmedchem.1c00270 ALK tyrosine kinase receptor 5
34176264 10.1021/acs.jmedchem.1c00270 BaF3 5
34176264 10.1021/acs.jmedchem.1c00270 Signal transducer and activator of transcription 3 2
33751979 10.1016/j.ejmech.2021.113335 SR 1
34176264 10.1021/acs.jmedchem.1c00270 NCI-H3122 1
34176264 10.1021/acs.jmedchem.1c00270 NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) 1
34176264 10.1021/acs.jmedchem.1c00270 Leukocyte tyrosine kinase receptor 1
34176264 10.1021/acs.jmedchem.1c00270 DNA-binding protein Ikaros 1
34176264 10.1021/acs.jmedchem.1c00270 Zinc finger protein Aiolos 1
34176264 10.1021/acs.jmedchem.1c00270 Eukaryotic peptide chain release factor GTP-binding subunit ERF3A 1

Data from ChEMBL 36 via Core Engine