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Compound Detail

CHEMBL4752026

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Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)nc1-c1cccc(Cl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4752026
Phase Preclinical
Structure Type MOL
InChI Key IKUYEYLZXGGCRD-ORAYPTAESA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
3.58
ALogP
6
HBA
2
HBD
84.5
PSA (Ų)
0.76
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 C21H26Cl2N4O2
MW 437.37
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.23

Activity Summary

IC50 13 meas. best 10.23
Ki 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 10.23 8.7688 0.1 8
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL2620
 IC50 8.15 8.15 7.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 8.1 8.1 8.0 1
Unchecked
CHEMBL612545
 IC50 7.66 7.66 22.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 6.22 6.22 600.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.47 5.47 3348.0 1
KYSE-520 cell line
CHEMBL612701
 IC50 5.34 5.34 4550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 0.0583 nM 10.23 Inhibition of wildtype SHP2 (unknown origin) 33773287
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 0.583 nM 9.23 Inhibition of SHP2 (unknown origin) 32738411
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 1.5 nM 8.82 Allosteric inhibition of [H2N-LN(pY)AQLWHA(PEG8)LTI(pY)ATIRRF-amide]-activated N... 32460492
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 1.5 nM 8.82 Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP a... 35063735
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 1.55 nM 8.81 SHP2 Allosteric Inhibition Assay: Objective: To demonstrate the inhibition of SH... -
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 4.0 nM 8.4 Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as... 37197453
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 4.64 nM 8.33 Inhibition of N-terminal 6His-tagged full-length H2N-VE(pY)LDLDLD(PEG8)RVD(pY)VV... 33582386
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 7.0 nM 8.15 Inhibition of SHP2 in mouse EMT6 cells harboring SOS1 mutation 33582386
Epidermal growth factor receptor IC50 = 8.0 nM 8.1 High Throughput Biochemical Assay: EGFR activity was measured using KinEASE (Cis... -
Unchecked IC50 = 22.0 nM 7.66 Inhibition of ERK phosphorylation in human KYSE520 cells incubated for 2 hrs by ... 37197453
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 31.0 nM 7.51 Allosteric inhibition of SHP2 in human PC9 cells assessed as reduction in oncoge... 32460492
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 600.0 nM 6.22 In-Vitro Safety Profile-Testing the Selectivity Over hErg: Inhibition of the ion... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3348.0 nM 5.47 Inhibition of human ERG by fluorescence polarization assay 37197453
KYSE-520 cell line IC50 = 4550.0 nM 5.34 Antiproliferative activity against human KYSE520 cells assessed as inhibition of... 37197453

Literature References

PubMed DOI Target Context # Activities
32460492 10.1021/acs.jmedchem.0c00249 Tyrosine-protein phosphatase non-receptor type 11 2
32460492 10.1021/acs.jmedchem.0c00249 Tyrosine-protein phosphatase non-receptor type 6 2
33582386 10.1016/j.ejmech.2021.113264 Tyrosine-protein phosphatase non-receptor type 11 2
32460492 10.1021/acs.jmedchem.0c00249 Tyrosine-protein phosphatase non-receptor type 1 1
35063735 10.1016/j.ejmech.2022.114106 Tyrosine-protein phosphatase non-receptor type 11 1
32738411 10.1016/j.ejmech.2020.112657 Tyrosine-protein phosphatase non-receptor type 11 1
33773287 10.1016/j.ejmech.2021.113356 Tyrosine-protein phosphatase non-receptor type 11 1
37197453 10.1021/acsmedchemlett.3c00059 Tyrosine-protein phosphatase non-receptor type 11 1
37197453 10.1021/acsmedchemlett.3c00059 Unchecked 1
37197453 10.1021/acsmedchemlett.3c00059 Voltage-gated inwardly rectifying potassium channel KCNH2 1
37197453 10.1021/acsmedchemlett.3c00059 KYSE-520 cell line 1

Data from ChEMBL 36 via Core Engine