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Compound Detail

CHEMBL4103711

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CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCNCc1ccccc1OC)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4103711
Phase Preclinical
Structure Type MOL
InChI Key QMKLYXXBAPSUEL-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

485.5
MW (Da)
3.63
ALogP
6
HBA
1
HBD
96.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27N3O5
MW 485.54
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.63

Literature References

PubMed DOI Target Context # Activities
28157593 10.1016/j.ejmech.2017.01.025 Unchecked 3
28157593 10.1016/j.ejmech.2017.01.025 SF-295 1
28157593 10.1016/j.ejmech.2017.01.025 MDA-MB-468 1
28157593 10.1016/j.ejmech.2017.01.025 COLO 205 1
28157593 10.1016/j.ejmech.2017.01.025 HCC 2998 1
28157593 10.1016/j.ejmech.2017.01.025 HCT-116 1
28157593 10.1016/j.ejmech.2017.01.025 HCT-15 1
28157593 10.1016/j.ejmech.2017.01.025 HT-29 1
28157593 10.1016/j.ejmech.2017.01.025 KM12 1
28157593 10.1016/j.ejmech.2017.01.025 SW-620 1
28157593 10.1016/j.ejmech.2017.01.025 SF-268 1
28157593 10.1016/j.ejmech.2017.01.025 SK-MEL-28 1
28157593 10.1016/j.ejmech.2017.01.025 SF-539 1
28157593 10.1016/j.ejmech.2017.01.025 SNB-19 1
28157593 10.1016/j.ejmech.2017.01.025 SNB-75 1
28157593 10.1016/j.ejmech.2017.01.025 U-251 1
28157593 10.1016/j.ejmech.2017.01.025 LOX IMVI 1
28157593 10.1016/j.ejmech.2017.01.025 Malme-3M 1
28157593 10.1016/j.ejmech.2017.01.025 M14 1
28157593 10.1016/j.ejmech.2017.01.025 MDA-MB-435 1

Data from ChEMBL 36 via Core Engine