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Compound Detail

CHEMBL4540715

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O=C(Cc1cccc(C(F)(F)F)c1)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4540715
Phase Preclinical
Structure Type MOL
InChI Key SDSQERWTMKMZLA-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

529.5
MW (Da)
6.78
ALogP
5
HBA
2
HBD
80.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H19F4N3O3S
MW 529.52
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -2.25

Activity Summary

Kd 6 meas. best 7.11
EC50 3 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 3
CHEMBL1795199
 Kd 7.11 7.1067 77.0 3
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 Kd 7.01 7.0067 97.0 3
HT-29
CHEMBL384
 EC50 6.77 6.77 170.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-interacting serine/threonine-protein kinase 3 Kd = 77.0 nM 7.11 Binding affinity to wild-type human partial length RIPK3 (M1 to Q307 residues) e... 31095385
Receptor-interacting serine/threonine-protein kinase 3 Kd = 77.0 nM 7.11 Inhibition of human wild type RIPK3 (M1 to Q307) expressed in bacterial system b... 33964444
Receptor-interacting serine/threonine-protein kinase 3 Kd = 80.0 nM 7.1 Binding affinity to RIPK3 (unknown origin) by Kinomescan method 36346971
Receptor-interacting serine/threonine-protein kinase 1 Kd = 97.0 nM 7.01 Binding affinity to wild-type human partial length RIPK1 (M1 to K305 residues) e... 31095385
Receptor-interacting serine/threonine-protein kinase 1 Kd = 97.0 nM 7.01 Inhibition of human wild type RIPK1 (M1 to K305) expressed in bacterial system b... 33964444
Receptor-interacting serine/threonine-protein kinase 1 Kd = 100.0 nM 7.0 Binding affinity to RIPK1 (unknown origin) by Kinomescan method 36346971
HT-29 EC50 = 170.0 nM 6.77 Anti-necroptotic activity in human HT-29 cells assessed as inhibition of NFalpha... 31095385
HT-29 EC50 = 170.0 nM 6.77 Anti-necroptotic activity in human HT-29 cells assessed as inhibition of TNFalph... 33964444
HT-29 EC50 = 170.0 nM 6.77 Anti-necrotic activity in human HT-29 cells incubated for 0.5 hrs in presence of... 36346971

Literature References

PubMed DOI Target Context # Activities
31095385 10.1021/acs.jmedchem.9b00611 HT-29 2
31095385 10.1021/acs.jmedchem.9b00611 Mus musculus 2
31095385 10.1021/acs.jmedchem.9b00611 Receptor-interacting serine/threonine-protein kinase 1 1
31095385 10.1021/acs.jmedchem.9b00611 Receptor-interacting serine/threonine-protein kinase 3 1
33964444 10.1016/j.bmcl.2021.128084 HT-29 1
33964444 10.1016/j.bmcl.2021.128084 Receptor-interacting serine/threonine-protein kinase 1 1
33964444 10.1016/j.bmcl.2021.128084 Receptor-interacting serine/threonine-protein kinase 3 1
36346971 10.1021/acs.jmedchem.2c01518 Receptor-interacting serine/threonine-protein kinase 1 1
36346971 10.1021/acs.jmedchem.2c01518 Receptor-interacting serine/threonine-protein kinase 3 1
36346971 10.1021/acs.jmedchem.2c01518 HT-29 1

Data from ChEMBL 36 via Core Engine