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Compound Detail

CHEMBL1572280

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Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1572280
Phase Preclinical
Structure Type MOL
InChI Key ZFWFZMYQXOKWIY-UHFFFAOYSA-M
Parent Compound CHEMBL1201303
Active Moiety CHEMBL1201303
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
5.31
ALogP
2
HBA
0
HBD
12.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H43N3O6
MW 769.90
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.03

Activity Summary

IC50 9 meas. best 6.4
EC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 6.4 6.4 400.0 1
Unchecked
CHEMBL612545
 IC50 5.73 4.986 1860.0 5
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 5.41 5.22 3920.0 2
Unchecked
CHEMBL612545
 EC50 5.3 5.3 4950.0 1
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 5.22 5.22 5950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 400.0 nM 6.4 Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of p... 25062331
Unchecked IC50 = 1860.0 nM 5.73 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked IC50 = 3260.0 nM 5.49 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 3920.0 nM 5.41 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked EC50 = 4950.0 nM 5.3 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 5950.0 nM 5.22 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 9450.0 nM 5.03 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked IC50 = 21730.0 nM 4.66 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 27760.0 nM 4.56 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 32032.0 nM 4.49 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Literature References

PubMed DOI Target Context # Activities
25062331 10.1021/jm500802j LNCaP 1
25062331 10.1021/jm500802j ADMET 1
25062331 10.1021/jm500802j Androgen receptor 1

Data from ChEMBL 36 via Core Engine