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Compound Detail

CHEMBL1914684

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Cc1[nH]c(/C=C2\C(=O)Nc3ncccc32)c(C)c1C(=O)N1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1914684
Phase Preclinical
Structure Type MOL
InChI Key IIOAQTGCCNEMEU-PTNGSMBKSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
1.91
ALogP
4
HBA
2
HBD
81.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N5O2
MW 365.44
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.82

Activity Summary

IC50 4 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.46 4.46 35000.0 1
HepG2
CHEMBL395
 IC50 4.43 4.43 37300.0 1
HL-60
CHEMBL383
 IC50 4.4 4.4 40000.0 1
A549
CHEMBL392
 IC50 4.32 4.32 48200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 35000.0 nM 4.46 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 22019188
HepG2 IC50 = 37300.0 nM 4.43 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 22019188
HL-60 IC50 = 40000.0 nM 4.4 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 22019188
A549 IC50 = 48200.0 nM 4.32 Cytotoxicity against human A549 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