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Compound Detail

CHEMBL5437193

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Cn1c[n+](C)c2c1C(=O)c1cc3ccccc3cc1C2=O.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5437193
Phase Preclinical
Structure Type MOL
InChI Key RUYCRBLYRRLIJR-UHFFFAOYSA-M
Parent Compound CHEMBL5499017
Active Moiety CHEMBL5499017
16
Targets
16
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
1.78
ALogP
3
HBA
0
HBD
43.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13BrN2O2
MW 357.21
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.44

Activity Summary

IC50 16 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 8.0 8.0 10.0 1
TE-1
CHEMBL2366092
 IC50 7.52 7.52 30.0 1
MCF7
CHEMBL387
 IC50 7.22 7.22 60.0 1
PANC-1
CHEMBL614139
 IC50 7.05 7.05 90.0 1
5637
CHEMBL612565
 IC50 6.96 6.96 110.0 1
ASPC1
CHEMBL612588
 IC50 6.96 6.96 110.0 1
BXPC-3
CHEMBL614530
 IC50 6.96 6.96 110.0 1
NCI-H460
CHEMBL396
 IC50 6.8 6.8 160.0 1
HepG2
CHEMBL395
 IC50 6.44 6.44 360.0 1
143B
CHEMBL614508
 IC50 6.39 6.39 410.0 1
NCI-H1299
CHEMBL612255
 IC50 6.27 6.27 540.0 1
HeLa
CHEMBL399
 IC50 5.73 5.73 1860.0 1
MRC5
CHEMBL614181
 IC50 5.4 5.4 3980.0 1
HUVEC
CHEMBL613979
 IC50 4.98 4.98 10500.0 1
L929
CHEMBL612267
 IC50 4.87 4.87 13600.0 1
NIH3T3
CHEMBL614822
 IC50 4.85 4.85 14200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 10.0 nM 8.0 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 38079530
TE-1 IC50 = 30.0 nM 7.52 Antiproliferative activity against human TE-1 cells assessed as inhibition of ce... 38079530
MCF7 IC50 = 60.0 nM 7.22 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 38079530
PANC-1 IC50 = 90.0 nM 7.05 Antiproliferative activity against human PANC-1 cells assessed as inhibition of ... 38079530
5637 IC50 = 110.0 nM 6.96 Antiproliferative activity against human 5637 cells assessed as inhibition of ce... 38079530
ASPC1 IC50 = 110.0 nM 6.96 Antiproliferative activity against human ASPC1 cells assessed as inhibition of c... 38079530
BXPC-3 IC50 = 110.0 nM 6.96 Antiproliferative activity against human BXPC-3 cells assessed as inhibition of ... 38079530
NCI-H460 IC50 = 160.0 nM 6.8 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... 38079530
HepG2 IC50 = 360.0 nM 6.44 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 38079530
143B IC50 = 410.0 nM 6.39 Antiproliferative activity against human 143B cells assessed as inhibition of ce... 38079530
NCI-H1299 IC50 = 540.0 nM 6.27 Antiproliferative activity against human NCI-H1299 cells assessed as inhibition ... 38079530
HeLa IC50 = 1860.0 nM 5.73 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38079530
MRC5 IC50 = 3980.0 nM 5.4 Antiproliferative activity against human MRC5 cells assessed as inhibition of ce... 38079530
HUVEC IC50 = 10500.0 nM 4.98 Antiproliferative activity against human HUVEC cells assessed as inhibition of c... 38079530
L929 IC50 = 13600.0 nM 4.87 Antiproliferative activity against mouse L929 cells assessed as inhibition of ce... 38079530
NIH3T3 IC50 = 14200.0 nM 4.85 Antiproliferative activity against mouse NIH3T3 cells assessed as inhibition of ... 38079530

Literature References

PubMed DOI Target Context # Activities
38079530 10.1021/acs.jmedchem.3c01551 A549 13
38079530 10.1021/acs.jmedchem.3c01551 L929 1
38079530 10.1021/acs.jmedchem.3c01551 TE-1 1
38079530 10.1021/acs.jmedchem.3c01551 5637 1
38079530 10.1021/acs.jmedchem.3c01551 ASPC1 1
38079530 10.1021/acs.jmedchem.3c01551 BXPC-3 1
38079530 10.1021/acs.jmedchem.3c01551 PANC-1 1
38079530 10.1021/acs.jmedchem.3c01551 MCF7 1
38079530 10.1021/acs.jmedchem.3c01551 NCI-H460 1
38079530 10.1021/acs.jmedchem.3c01551 HepG2 1
38079530 10.1021/acs.jmedchem.3c01551 NCI-H1299 1
38079530 10.1021/acs.jmedchem.3c01551 143B 1
38079530 10.1021/acs.jmedchem.3c01551 HeLa 1
38079530 10.1021/acs.jmedchem.3c01551 NIH3T3 1
38079530 10.1021/acs.jmedchem.3c01551 HUVEC 1
38079530 10.1021/acs.jmedchem.3c01551 MRC5 1

Data from ChEMBL 36 via Core Engine