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Compound Detail

CHEMBL327023

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N#Cc1cnc2ccc(NC(=O)C#CCN3CCSCC3)cc2c1Nc1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327023
Phase Preclinical
Structure Type MOL
InChI Key YSDJJHLEMPHMFB-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

506.4
MW (Da)
4.60
ALogP
6
HBA
2
HBD
81.0
PSA (Ų)
0.50
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 C24H20BrN5OS
MW 506.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.69

Activity Summary

IC50 9 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.16 7.16 70.0 1
A-431
CHEMBL614069
 IC50 7.0 7.0 100.0 1
SW-620
CHEMBL612262
 IC50 6.46 6.46 350.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.26 6.26 549.5 4
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 5.98 5.98 1040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 70.0 nM 7.16 Concentration required to inhibit growth of human carcinoma breast (SKBR3) cell ... 12502359
A-431 IC50 = 100.0 nM 7.0 Concentration required to inhibit growth of human carcinoma epidermoid (A431) ce... 12502359
SW-620 IC50 = 350.0 nM 6.46 Concentration required to inhibit growth of human carcinoma colon (SW620) cell l... 12502359
Epidermal growth factor receptor IC50 = 550.0 nM 6.26 Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth fact... 12502359
Epidermal growth factor receptor IC50 = 550.0 nM 6.26 Concentration required to inhibit autophosphorylation of cytoplasmic domain of e... 15177440
Epidermal growth factor receptor IC50 = 549.54 nM 6.26 Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA 17689836
Epidermal growth factor receptor IC50 = 550.0 nM 6.26 Inhibition of epidermal growth factor receptor kinase (unknown origin) using [33... 26256032
Receptor tyrosine-protein kinase erbB-2 IC50 = 1040.0 nM 5.98 Concentration required to inhibit autophosphorylation of cytoplasmic domain of h... 12502359

Literature References

PubMed DOI Target Context # Activities
12502359 10.1021/jm020241c Epidermal growth factor receptor 1
12502359 10.1021/jm020241c Receptor tyrosine-protein kinase erbB-2 1
12502359 10.1021/jm020241c A-431 1
12502359 10.1021/jm020241c NON-PROTEIN TARGET 1
12502359 10.1021/jm020241c SW-620 1
15177440 10.1016/j.bmcl.2004.04.080 Epidermal growth factor receptor 1
17689836 10.1016/j.ejmech.2007.06.006 Epidermal growth factor receptor 1
- 10.1007/s00044-004-0105-8 Epidermal growth factor receptor 1
26256032 10.1016/j.ejmech.2015.07.030 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine