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Compound Detail

CHEMBL541214

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O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL541214
Phase Preclinical
Structure Type MOL
InChI Key FEPAAIQAIYOLJA-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

609.5
MW (Da)
4.75
ALogP
7
HBA
3
HBD
133.2
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25BrN2O7S2
MW 609.52
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.32

Activity Summary

Ki 8 meas. best 8.4
IC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 8.4 8.4 4.0 4
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 Ki 8.3 8.3 5.0 3
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.4 4.4 40000.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 Ki 4.11 4.11 77000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 7.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 15200.0 nM Mus musculus
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Mus musculus
T1/2 0.7667 hr Rattus norvegicus
T1/2 10.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 Ki = 4.0 nM 8.4 Inhibition of human recombinant PTP1B 17705360
Tyrosine-protein phosphatase non-receptor type 1 Ki = 4.0 nM 8.4 Inhibition of PTP1B 20000419
Tyrosine-protein phosphatase non-receptor type 1 Ki = 4.0 nM 8.4 Inhibition of PTP1B (unknown origin) 26230724
Tyrosine-protein phosphatase non-receptor type 1 Ki = 4.0 nM 8.4 Binding affinity to PTP1B (unknown origin) assessed as inhibition constant 39178726
Tyrosine-protein phosphatase non-receptor type 2 Ki = 5.0 nM 8.3 Inhibition of human recombinant TCPTP 17705360
Tyrosine-protein phosphatase non-receptor type 2 Ki = 5.0 nM 8.3 Inhibition of TCPTP 20000419
Tyrosine-protein phosphatase non-receptor type 2 Ki = 5.0 nM 8.3 Binding affinity to PTPN2 (unknown origin) assessed as inhibition constant 39178726
Cytochrome P450 2C9 IC50 = 40000.0 nM 4.4 Inhibition of CYP2C9 17705360
Receptor-type tyrosine-protein phosphatase C Ki = 77000.0 nM 4.11 Inhibition of human recombinant CD45 17705360

Literature References

PubMed DOI Target Context # Activities
17705360 10.1021/jm0702478 Rattus norvegicus 2
17705360 10.1021/jm0702478 Muscle 2
17705360 10.1021/jm0702478 Liver 2
17705360 10.1021/jm0702478 Plasma 2
17705360 10.1021/jm0702478 Liver microsomes 2
17705360 10.1021/jm0702478 Cytochrome P450 2A6 1
39178726 10.1016/j.ejmech.2024.116774 Tyrosine-protein phosphatase non-receptor type 2 1
17705360 10.1021/jm0702478 ADMET 1
17705360 10.1021/jm0702478 Caco-2 1
17705360 10.1021/jm0702478 No relevant target 1
17705360 10.1021/jm0702478 Cytochrome P450 2C8 1
17705360 10.1021/jm0702478 Tyrosine-protein phosphatase non-receptor type 1 1
17705360 10.1021/jm0702478 Cytochrome P450 2D6 1
17705360 10.1021/jm0702478 Cytochrome P450 3A4 1
17705360 10.1021/jm0702478 Cytochrome P450 2C9 1
17705360 10.1021/jm0702478 Cytochrome P450 2C19 1
17705360 10.1021/jm0702478 Cytochrome P450 1A2 1
17705360 10.1021/jm0702478 Unchecked 1
17705360 10.1021/jm0702478 Tyrosine-protein phosphatase non-receptor type 2 1
17705360 10.1021/jm0702478 Receptor-type tyrosine-protein phosphatase F 1

Data from ChEMBL 36 via Core Engine