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Compound Detail

CHEMBL5190023

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CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)cc4)c3n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5190023
Phase Preclinical
Structure Type MOL
InChI Key ASGMFNBUXDJWJJ-JLCFBVMHSA-N
7
Targets
9
Activities
1
Assay Types
9
PK Parameters
14
Publications
0
Known Names

Molecular Properties

527.5
MW (Da)
4.12
ALogP
9
HBA
2
HBD
110.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23BrN8OS
MW 527.45
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.18

Activity Summary

IC50 9 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
eIF-2-alpha kinase GCN2
CHEMBL5358
 IC50 8.3 7.3267 5.0 3
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 7.0 7.0 101.0 1
Cyclin-dependent kinase-like 4
CHEMBL4523326
 IC50 6.93 6.93 118.0 1
Transcription initiation factor TFIID subunit 1-like
CHEMBL3108641
 IC50 6.91 6.91 124.0 1
Cyclin-dependent kinase-like 3
CHEMBL1163117
 IC50 6.84 6.84 143.0 1
Cyclin-dependent kinase-like 2
CHEMBL5728
 IC50 6.78 6.78 165.0 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 6.72 6.72 191.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4598.0 ng.hr.mL-1 Rattus norvegicus
AUC 1685.0 ng.hr.mL-1 Mus musculus
CL 5.9 mL.min-1.kg-1 Rattus norvegicus
CL 10.0 mL.min-1.kg-1 Mus musculus
F 80.0 % Rattus norvegicus
F 50.0 % Mus musculus
Fu 0.01 - Not specified
T1/2 0.8667 hr Rattus norvegicus
T1/2 1.2 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
eIF-2-alpha kinase GCN2 IC50 = 5.0 nM 8.3 Inhibition of GCN2 (unknown origin) 36127295
eIF-2-alpha kinase GCN2 IC50 = 16.0 nM 7.8 Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylati... 36127295
Mitogen-activated protein kinase 10 IC50 = 101.0 nM 7.0 Inhibition of JNK3 (unknown origin) 36127295
Cyclin-dependent kinase-like 4 IC50 = 118.0 nM 6.93 Inhibition of CDKL4 (unknown origin) 36127295
Transcription initiation factor TFIID subunit 1-like IC50 = 124.0 nM 6.91 Inhibition of TAF1L (unknown origin) 36127295
Cyclin-dependent kinase-like 3 IC50 = 143.0 nM 6.84 Inhibition of CDKL3 (unknown origin) 36127295
Cyclin-dependent kinase-like 2 IC50 = 165.0 nM 6.78 Inhibition of CDKL2 (unknown origin) 36127295
CDK6/cyclin D3 IC50 = 191.0 nM 6.72 Inhibition of CDK6/Cyclin-D3 (unknown origin) 36127295
eIF-2-alpha kinase GCN2 IC50 = 1310.0 nM 5.88 Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylati... 36127295

Literature References

PubMed DOI Target Context # Activities
36127295 10.1021/acs.jmedchem.2c00736 ADMET 10
36127295 10.1021/acs.jmedchem.2c00736 eIF-2-alpha kinase GCN2 3
36127295 10.1021/acs.jmedchem.2c00736 Unchecked 3
36127295 10.1021/acs.jmedchem.2c00736 Eukaryotic translation initiation factor 2-alpha kinase 1 2
36127295 10.1021/acs.jmedchem.2c00736 Interferon-induced, double-stranded RNA-activated protein kinase 2
36127295 10.1021/acs.jmedchem.2c00736 Eukaryotic translation initiation factor 2-alpha kinase 3 2
36127295 10.1021/acs.jmedchem.2c00736 CDK6/cyclin D3 2
36127295 10.1021/acs.jmedchem.2c00736 Cyclin-dependent kinase-like 2 2
36127295 10.1021/acs.jmedchem.2c00736 Cyclin-dependent kinase-like 3 2
36127295 10.1021/acs.jmedchem.2c00736 Cyclin-dependent kinase-like 4 2
36127295 10.1021/acs.jmedchem.2c00736 Mitogen-activated protein kinase 10 2
36127295 10.1021/acs.jmedchem.2c00736 Transcription initiation factor TFIID subunit 1-like 2
36127295 10.1021/acs.jmedchem.2c00736 Mus musculus 2
36127295 10.1021/acs.jmedchem.2c00736 Spleen 1

Data from ChEMBL 36 via Core Engine