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Compound Detail

CHEMBL4545939

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Cc1nnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4545939
Phase Preclinical
Structure Type MOL
InChI Key XNZJMXBRWHMCOG-INIZCTEOSA-N
2
Targets
5
Activities
1
Assay Types
30
PK Parameters
4
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
2.83
ALogP
6
HBA
0
HBD
74.8
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19F2N5O2
MW 375.38
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.31

Activity Summary

IC50 5 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL3784911
 IC50 8.49 8.49 3.2 1
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 IC50 8.07 7.7425 8.5 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 1300.0 ng.hr.mL-1 Rattus norvegicus
AUC 1100.0 ng.hr.mL-1 Mus musculus
AUC 1300.0 ng.hr.mL-1 Sus scrofa
AUC 3100.0 ng.hr.mL-1 Macaca mulatta
CL 14.0 mL.min-1.kg-1 Rattus norvegicus
CL 34.0 mL.min-1.kg-1 Mus musculus
CL 13.0 mL.min-1.kg-1 Sus scrofa
CL 5.5 mL.min-1.kg-1 Macaca mulatta
Cmax 2930.36 nM Rattus norvegicus
Cmax 14422.72 nM Mus musculus
Cmax 1534.45 nM Sus scrofa
Cmax 1278.7 nM Macaca mulatta
F 130.0 % Rattus norvegicus
F 65.0 % Sus scrofa
F 40.0 % Macaca mulatta
Fu 0.45 - Mus musculus
Fu 0.41 - Rattus norvegicus
Fu 0.55 - Macaca mulatta
Fu 0.47 - Homo sapiens
T1/2 3.3 hr Homo sapiens
T1/2 3.3 hr Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus
T1/2 3.0 hr Mus musculus
T1/2 3.0 hr Sus scrofa
T1/2 3.0 hr Canis lupus familiaris
T1/2 1.533 hr Macaca mulatta
T1/2 0.5333 hr Mus musculus
T1/2 1.3 hr Sus scrofa
T1/2 2.4 hr Macaca mulatta
Tmax 0.4167 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 3.2 nM 8.49 Inhibition of RIP1 in mouse L929 cells assessed as reduction in TNF/zVAD.fmk-ind... 31013427
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 8.5 nM 8.07 Inhibition of RIP1 in human whole blood assessed as reduction in TNFalpha/zVAD-f... 31013427
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 10.0 nM 8.0 Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H... 31013427
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 20.0 nM 7.7 Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculov... 31013427
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 63.0 nM 7.2 Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph... 31013427

Literature References

PubMed DOI Target Context # Activities
31013427 10.1021/acs.jmedchem.9b00318 ADMET 37
31013427 10.1021/acs.jmedchem.9b00318 Receptor-interacting serine/threonine-protein kinase 1 5
31013427 10.1021/acs.jmedchem.9b00318 No relevant target 2
31013427 10.1021/acs.jmedchem.9b00318 Unchecked 1

Data from ChEMBL 36 via Core Engine