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Compound Detail

CHEMBL5411686

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

Basic Information

ChEMBL ID CHEMBL5411686
Phase Preclinical
Structure Type MOL
InChI Key LBSPLTAVJDMKOH-UHFFFAOYSA-M
Parent Compound CHEMBL5499017
Active Moiety CHEMBL5499017
16
Targets
17
Activities
2
Assay Types
0
PK Parameters
19
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 C17H13IN2O2
MW 404.21
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.44

Activity Summary

IC50 16 meas. best 8.05
Kd 1 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 8.05 7.03 9.0 2
TE-1
CHEMBL2366092
 IC50 7.3 7.3 50.0 1
MCF7
CHEMBL387
 IC50 7.22 7.22 60.0 1
BXPC-3
CHEMBL614530
 IC50 7.16 7.16 70.0 1
PANC-1
CHEMBL614139
 IC50 7.1 7.1 80.0 1
NCI-H460
CHEMBL396
 IC50 6.85 6.85 140.0 1
Interleukin enhancer-binding factor 3
CHEMBL5465305
 Kd 6.79 6.79 163.0 1
5637
CHEMBL612565
 IC50 6.75 6.75 180.0 1
HepG2
CHEMBL395
 IC50 6.6 6.6 250.0 1
ASPC1
CHEMBL612588
 IC50 6.6 6.6 250.0 1
NCI-H1299
CHEMBL612255
 IC50 6.29 6.29 510.0 1
143B
CHEMBL614508
 IC50 6.23 6.23 590.0 1
HeLa
CHEMBL399
 IC50 5.94 5.94 1160.0 1
HUVEC
CHEMBL613979
 IC50 5.18 5.18 6660.0 1
MRC5
CHEMBL614181
 IC50 5.16 5.16 6900.0 1
NIH3T3
CHEMBL614822
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 9.0 nM 8.05 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 38079530
TE-1 IC50 = 50.0 nM 7.3 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
BXPC-3 IC50 = 70.0 nM 7.16 Antiproliferative activity against human BXPC-3 cells assessed as inhibition of ... 38079530
PANC-1 IC50 = 80.0 nM 7.1 Antiproliferative activity against human PANC-1 cells assessed as inhibition of ... 38079530
NCI-H460 IC50 = 140.0 nM 6.85 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... 38079530
Interleukin enhancer-binding factor 3 Kd = 163.0 nM 6.79 Binding affinity to ILF3 (unknown origin) assessed as dissociation constant at u... 38079530
5637 IC50 = 180.0 nM 6.75 Antiproliferative activity against human 5637 cells assessed as inhibition of ce... 38079530
ASPC1 IC50 = 250.0 nM 6.6 Antiproliferative activity against human ASPC1 cells assessed as inhibition of c... 38079530
HepG2 IC50 = 250.0 nM 6.6 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 38079530
NCI-H1299 IC50 = 510.0 nM 6.29 Antiproliferative activity against human NCI-H1299 cells assessed as inhibition ... 38079530
143B IC50 = 590.0 nM 6.23 Antiproliferative activity against human 143B cells assessed as inhibition of ce... 38079530
A549 IC50 = 980.0 nM 6.01 Antiproliferative activity against survivin silenced human A549 cells assessed a... 38079530
HeLa IC50 = 1160.0 nM 5.94 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38079530
HUVEC IC50 = 6660.0 nM 5.18 Antiproliferative activity against human HUVEC cells assessed as inhibition of c... 38079530
MRC5 IC50 = 6900.0 nM 5.16 Antiproliferative activity against human MRC5 cells assessed as inhibition of ce... 38079530
NIH3T3 IC50 = 14000.0 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 35
38079530 10.1021/acs.jmedchem.3c01551 ADMET 15
38079530 10.1021/acs.jmedchem.3c01551 Interleukin enhancer-binding factor 3 3
38079530 10.1021/acs.jmedchem.3c01551 Unchecked 2
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
38079530 10.1021/acs.jmedchem.3c01551 Baculoviral IAP repeat-containing protein 5 1
38079530 10.1021/acs.jmedchem.3c01551 TE-1 1

Data from ChEMBL 36 via Core Engine