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Compound Detail

CHEMBL2012476

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CCC1CCCCN1CC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012476
Phase Preclinical
Structure Type MOL
InChI Key SIRAFHSIIDFCTL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
4.74
ALogP
5
HBA
0
HBD
66.1
PSA (Ų)
0.53
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 C27H29N3O3
MW 443.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.00

Activity Summary

IC50 3 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SGC-7901
CHEMBL614909
 IC50 5.22 5.22 6000.0 1
Bcap37
CHEMBL613842
 IC50 5.14 5.14 7300.0 1
MGC-803
CHEMBL3706566
 IC50 5.06 5.06 8710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SGC-7901 IC50 = 6000.0 nM 5.22 Cytotoxicity against human SGC7901 cells after 48 hrs by MTT assay 22405648
Bcap37 IC50 = 7300.0 nM 5.14 Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay 22405648
MGC-803 IC50 = 8710.0 nM 5.06 Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay 22405648

Literature References

PubMed DOI Target Context # Activities
22405648 10.1016/j.ejmech.2012.02.040 SGC-7901 1
22405648 10.1016/j.ejmech.2012.02.040 MGC-803 1
22405648 10.1016/j.ejmech.2012.02.040 Bcap37 1

Data from ChEMBL 36 via Core Engine