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Compound Detail

CHEMBL563481

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Cc1[nH]c2ccccc2c1C1(c2c(C)[nH]c3ccccc23)C(=O)Nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL563481
Phase Preclinical
Structure Type MOL
InChI Key HQUQSKLXOKRJNW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
5.55
ALogP
1
HBA
3
HBD
60.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21N3O
MW 391.47
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -0.09

Activity Summary

IC50 2 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.04 6.04 920.0 1
SK-N-SH
CHEMBL614924
 IC50 6.01 6.01 980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 920.0 nM 6.04 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 22386528
SK-N-SH IC50 = 980.0 nM 6.01 Cytotoxicity against human SK-N-SH cells after 48 hrs by MTT assay 22386528

Literature References

PubMed DOI Target Context # Activities
19564109 10.1016/j.bmcl.2009.06.049 Spermatozoa 1
22386528 10.1016/j.bmcl.2012.02.011 MDA-MB-231 1
22386528 10.1016/j.bmcl.2012.02.011 SK-N-SH 1
22386528 10.1016/j.bmcl.2012.02.011 A549 1
22386528 10.1016/j.bmcl.2012.02.011 MRC5 1

Data from ChEMBL 36 via Core Engine