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Compound Detail

CHEMBL120862

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COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(Br)c3)c1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL120862
Phase Preclinical
Structure Type MOL
InChI Key CALKDKBZWSEPMN-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

386.2
MW (Da)
4.50
ALogP
4
HBA
2
HBD
59.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16BrN3O2
MW 386.25
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.84

Activity Summary

IC50 10 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 8.7 8.7 2.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 8.3 7.9 5.0 2
NCI-H460
CHEMBL396
 IC50 8.22 8.22 6.0 1
A-375
CHEMBL613859
 IC50 8.22 8.22 6.0 1
LoVo
CHEMBL614721
 IC50 8.22 8.22 6.0 1
PC-3
CHEMBL390
 IC50 7.75 7.75 18.0 1
T47D
CHEMBL614361
 IC50 7.43 7.43 37.0 1
ASPC1
CHEMBL612588
 IC50 6.48 6.48 331.0 1
HUVEC
CHEMBL613979
 IC50 5.83 5.83 1480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 2.0 nM 8.7 Antiproliferative activity against human prostate tumor cell line LnCAP 16366598
Platelet-derived growth factor receptor beta IC50 = 5.0 nM 8.3 Inhibitory activity against PDGFRbeta kinase 16366598
NCI-H460 IC50 = 6.0 nM 8.22 Antiproliferative activity against human lung tumor cell line H460 16366598
LoVo IC50 = 6.0 nM 8.22 Antiproliferative activity against human colon tumor cell line LoVo 16366598
A-375 IC50 = 6.0 nM 8.22 Antiproliferative activity against human melanoma tumor cell line A375 16366598
PC-3 IC50 = 18.0 nM 7.75 Antiproliferative activity against human prostate tumor cell line PC3 16366598
Platelet-derived growth factor receptor beta IC50 = 32.0 nM 7.5 Antiproliferative activity against PDGF-BB stimulated HCASMC 16366598
T47D IC50 = 37.0 nM 7.43 Antiproliferative activity against human breast tumor cell line T47D 16366598
ASPC1 IC50 = 331.0 nM 6.48 Antiproliferative activity against human pancreatic tumor cell line AsPC1 16366598
HUVEC IC50 = 1480.0 nM 5.83 Antiproliferative activity against LSGS stimulated HUVEC 16366598

Literature References

PubMed DOI Target Context # Activities
16366598 10.1021/jm050680m Platelet-derived growth factor receptor beta 2
16366598 10.1021/jm050680m HUVEC 1
16366598 10.1021/jm050680m NCI-H460 1
16366598 10.1021/jm050680m LoVo 1
16366598 10.1021/jm050680m LNCaP 1
16366598 10.1021/jm050680m PC-3 1
16366598 10.1021/jm050680m T47D 1
16366598 10.1021/jm050680m A-375 1
16366598 10.1021/jm050680m ASPC1 1
16366598 10.1021/jm050680m U-87 MG 1

Data from ChEMBL 36 via Core Engine