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Compound Detail

CHEMBL4100398

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CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2cc(C#N)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100398
Phase Preclinical
Structure Type MOL
InChI Key JWKONLKXWPCOJF-IBGZPJMESA-N
4
Targets
6
Activities
2
Assay Types
6
PK Parameters
11
Publications
0
Known Names

Molecular Properties

461.9
MW (Da)
2.88
ALogP
6
HBA
0
HBD
91.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20ClN5O3
MW 461.91
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.04

Activity Summary

IC50 4 meas. best 8.89
Ki 2 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 Ki 9.04 9.04 0.9 1
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 IC50 8.89 8.89 1.3 1
HT-29
CHEMBL384
 IC50 8.7 8.7 2.0 1
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL3784911
 IC50 8.57 8.57 2.7 1
L929
CHEMBL612267
 IC50 7.82 7.82 15.0 1
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL3784911
 Ki 7.09 7.09 81.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 658.0 ng.hr.mL-1 Mus musculus
CL 13.23 mL.min-1.kg-1 Mus musculus
Cmax 303.31 nM Mus musculus
F 52.2 % Mus musculus
MRT 3.1 hr Mus musculus
T1/2 3.5 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-interacting serine/threonine-protein kinase 1 Ki = 0.912 nM 9.04 Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluo... 29485864
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 1.3 nM 8.89 Inhibition of RIPK1 in human HT-29 cells assessed as decrease in TNFalpha/AT-406... 29485864
HT-29 IC50 = 2.0 nM 8.7 Induction of necroptosis in human HT-29 cells assessed as increase in TNFalpha/A... 29485864
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 2.7 nM 8.57 Inhibition of RIPK1 in mouse L929 cells assessed as decrease in TNFalpha/zVAD-FM... 29485864
L929 IC50 = 15.0 nM 7.82 Induction of necroptosis in mouse L929 cells assessed as increase in TNFalpha/zV... 29485864
Receptor-interacting serine/threonine-protein kinase 1 Ki = 81.28 nM 7.09 Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluo... 29485864

Literature References

PubMed DOI Target Context # Activities
29485864 10.1021/acs.jmedchem.7b01647 Receptor-interacting serine/threonine-protein kinase 1 7
29485864 10.1021/acs.jmedchem.7b01647 Mus musculus 6
29485864 10.1021/acs.jmedchem.7b01647 ADMET 3
29485864 10.1021/acs.jmedchem.7b01647 Liver 2
29485864 10.1021/acs.jmedchem.7b01647 Plasma 2
29485864 10.1021/acs.jmedchem.7b01647 Brain 2
29485864 10.1021/acs.jmedchem.7b01647 Receptor-interacting serine/threonine-protein kinase 3 1
29485864 10.1021/acs.jmedchem.7b01647 LIM domain kinase 2 1
29485864 10.1021/acs.jmedchem.7b01647 Unchecked 1
29485864 10.1021/acs.jmedchem.7b01647 HT-29 1
29485864 10.1021/acs.jmedchem.7b01647 L929 1

Data from ChEMBL 36 via Core Engine