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Compound Detail

CHEMBL4439006

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C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5ccnc(NC6CC6)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439006
Phase Preclinical
Structure Type MOL
InChI Key URUPFUYPXLMTMT-KPZWWZAWSA-N
4
Targets
8
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names

Molecular Properties

485.0
MW (Da)
2.28
ALogP
9
HBA
3
HBD
127.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29ClN8O2
MW 484.99
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.62

Activity Summary

IC50 8 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 7.44 7.44 36.0 4
KYSE-520 cell line
CHEMBL612701
 IC50 6.44 6.44 360.0 1
Detroit 562
CHEMBL1075432
 IC50 5.38 5.38 4130.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.77 4.77 17000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 83.0 % Rattus norvegicus
CL 26.1 mL.min-1.g-1 Rattus norvegicus
F 2.0 % Rattus norvegicus
T1/2 0.8867 hr Rattus norvegicus
T1/2 2.7 hr Rattus norvegicus
Vd 3.9 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 36.0 nM 7.44 Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichi... 30688462
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 36.0 nM 7.44 Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phos... 30688462
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 36.0 nM 7.44 Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP a... 35063735
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 36.0 nM 7.44 Allosteric Inhibition Assay: SHP2 is allosterically activated through binding of... -
KYSE-520 cell line IC50 = 360.0 nM 6.44 Antiproliferative activity against human KYSE520 cells after 24 hrs by Celltiter... 30688462
Detroit 562 IC50 = 4130.0 nM 5.38 Antiproliferative activity against human Detroit 562 cells after 24 hrs by Cellt... 30688459
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 17000.0 nM 4.77 Inhibition of human ERG by Q-patch assay 30688462
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 17000.0 nM 4.77 Inhibition of human ERG 30688462

Literature References

PubMed DOI Target Context # Activities
30688462 10.1021/acs.jmedchem.8b01725 ADMET 8
30688462 10.1021/acs.jmedchem.8b01725 Tyrosine-protein phosphatase non-receptor type 11 2
30688462 10.1021/acs.jmedchem.8b01725 Voltage-gated inwardly rectifying potassium channel KCNH2 2
30688459 10.1021/acs.jmedchem.8b01726 Detroit 562 1
30688462 10.1021/acs.jmedchem.8b01725 KYSE-520 cell line 1
30688462 10.1021/acs.jmedchem.8b01725 Cytochrome P450 3A4 1
30688462 10.1021/acs.jmedchem.8b01725 Cytochrome P450 2D6 1
30688462 10.1021/acs.jmedchem.8b01725 Cytochrome P450 2C9 1
35063735 10.1016/j.ejmech.2022.114106 Tyrosine-protein phosphatase non-receptor type 11 1

Data from ChEMBL 36 via Core Engine