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Compound Detail

CHEMBL1914681

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Cc1[nH]c(/C=C2\C(=O)Nc3ncccc32)c(C)c1C(=O)NCCN1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1914681
Phase Preclinical
Structure Type MOL
InChI Key ZQTYYGYOSQKTLD-LGMDPLHJSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
2.73
ALogP
4
HBA
3
HBD
90.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N5O2
MW 393.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.98

Activity Summary

IC50 6 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.75 4.75 18000.0 1
HCT-116
CHEMBL394
 IC50 4.74 4.74 18100.0 1
PC-3
CHEMBL390
 IC50 4.59 4.59 25600.0 1
A549
CHEMBL392
 IC50 4.59 4.59 25400.0 1
HL-60
CHEMBL383
 IC50 4.52 4.52 30200.0 1
HepG2
CHEMBL395
 IC50 4.41 4.41 38600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 18000.0 nM 4.75 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 22019188
HCT-116 IC50 = 18100.0 nM 4.74 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 22019188
PC-3 IC50 = 25600.0 nM 4.59 Cytotoxicity against human PC3 cells after 48 hrs by MTT assay 22019188
A549 IC50 = 25400.0 nM 4.59 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 22019188
HL-60 IC50 = 30200.0 nM 4.52 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 22019188
HepG2 IC50 = 38600.0 nM 4.41 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 22019188

Literature References

PubMed DOI Target Context # Activities
22019188 10.1016/j.ejmech.2011.10.009 HepG2 1
22019188 10.1016/j.ejmech.2011.10.009 ADMET 1
22019188 10.1016/j.ejmech.2011.10.009 PC-3 1
22019188 10.1016/j.ejmech.2011.10.009 K562 1
22019188 10.1016/j.ejmech.2011.10.009 HL-60 1
22019188 10.1016/j.ejmech.2011.10.009 HCT-116 1
22019188 10.1016/j.ejmech.2011.10.009 A549 1

Data from ChEMBL 36 via Core Engine