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Compound Detail

CHEMBL3114584

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O=C1C=C(n2cc(CNC3=C(Br)C(=O)c4ccccc4C3=O)nn2)C(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3114584
Phase Preclinical
Structure Type MOL
InChI Key YLJOKDHOHHJDFB-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

489.3
MW (Da)
2.97
ALogP
8
HBA
1
HBD
111.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H13BrN4O4
MW 489.29
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.30

Literature References

PubMed DOI Target Context # Activities
24530030 10.1016/j.bmc.2014.01.033 NON-PROTEIN TARGET 2
24530030 10.1016/j.bmc.2014.01.033 V79 1
24530030 10.1016/j.bmc.2014.01.033 L929 1
24530030 10.1016/j.bmc.2014.01.033 PBMC 1
24530030 10.1016/j.bmc.2014.01.033 MX1 1
24530030 10.1016/j.bmc.2014.01.033 MCF7 1
24530030 10.1016/j.bmc.2014.01.033 DU-145 1
24530030 10.1016/j.bmc.2014.01.033 PC-3 1
24530030 10.1016/j.bmc.2014.01.033 HCT-116 1
24530030 10.1016/j.bmc.2014.01.033 SF-295 1
24530030 10.1016/j.bmc.2014.01.033 MDA-MB-435 1
24530030 10.1016/j.bmc.2014.01.033 OVCAR-8 1
24530030 10.1016/j.bmc.2014.01.033 HL-60 1

Data from ChEMBL 36 via Core Engine