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Compound Detail

CHEMBL4091173

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CC1(N)CCN(c2nc(-c3ccc4cc(Br)ccc4c3)cs2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4091173
Phase Preclinical
Structure Type MOL
InChI Key IJQCDAAODIMGGK-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
5.04
ALogP
4
HBA
1
HBD
42.1
PSA (Ų)
0.65
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20BrN3S
MW 402.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.15

Activity Summary

IC50 6 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.15 6.0733 710.0 3
M-phase inducer phosphatase 1
CHEMBL3775
 IC50 4.56 4.56 27460.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.5 4.5 31230.0 1
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 4.46 4.46 34620.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3967.27 ng.hr.mL-1 Mus musculus
F 67.0 % Mus musculus
T1/2 13.3 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 710.0 nM 6.15 Allosteric inhibition of SHP2 E76A mutant (unknown origin) expressed in Escheric... 29155585
Unchecked IC50 = 710.0 nM 6.15 Inhibition of SHP2 E76A mutant (unknown origin) 35063735
Unchecked IC50 = 1200.0 nM 5.92 Inhibition of SHP2 N58S mutant (unknown origin) 29155585
M-phase inducer phosphatase 1 IC50 = 27460.0 nM 4.56 Inhibition of CDC25A (unknown origin) expressed in Escherichia coli BL21(DE3) us... 29155585
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 31230.0 nM 4.5 Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21(DE3) usi... 29155585
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 34620.0 nM 4.46 Inhibition of SHP1 (unknown origin) expressed in Escherichia coli BL21(DE3) usin... 29155585

Literature References

PubMed DOI Target Context # Activities
29155585 10.1021/acs.jmedchem.7b01520 Tyrosine-protein phosphatase non-receptor type 11 14
29155585 10.1021/acs.jmedchem.7b01520 Unchecked 9
29155585 10.1021/acs.jmedchem.7b01520 Mus musculus 4
29155585 10.1021/acs.jmedchem.7b01520 MV4-11 3
29155585 10.1021/acs.jmedchem.7b01520 NCI-H1975 2
29155585 10.1021/acs.jmedchem.7b01520 MDA-MB-468 1
29155585 10.1021/acs.jmedchem.7b01520 Low molecular weight phosphotyrosine protein phosphatase 1
29155585 10.1021/acs.jmedchem.7b01520 Dual specificity protein phosphatase 6 1
29155585 10.1021/acs.jmedchem.7b01520 BT-474 1
29155585 10.1021/acs.jmedchem.7b01520 KMS-11 1
35063735 10.1016/j.ejmech.2022.114106 Unchecked 1
29155585 10.1021/acs.jmedchem.7b01520 KYSE-520 cell line 1
29155585 10.1021/acs.jmedchem.7b01520 KG-1a 1
29155585 10.1021/acs.jmedchem.7b01520 Tyrosine-protein phosphatase non-receptor type 1 1
29155585 10.1021/acs.jmedchem.7b01520 NCI-H1838 1
29155585 10.1021/acs.jmedchem.7b01520 K562 1
29155585 10.1021/acs.jmedchem.7b01520 SF-268 1
29155585 10.1021/acs.jmedchem.7b01520 Dual specificity protein phosphatase 3 1
29155585 10.1021/acs.jmedchem.7b01520 M-phase inducer phosphatase 1 1
29155585 10.1021/acs.jmedchem.7b01520 Tyrosine-protein phosphatase non-receptor type 6 1

Data from ChEMBL 36 via Core Engine