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Compound Detail

CHEMBL3786109

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CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@]21N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786109
Phase Preclinical
Structure Type MOL
InChI Key FHDSGOQQHZVTFN-QRKAXHLRSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

340.2
MW (Da)
-0.01
ALogP
4
HBA
3
HBD
92.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14BrN5O2
MW 340.18
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.44

Activity Summary

IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.77 4.77 17000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 168.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 17000.0 nM 4.77 Cytotoxicity against human HeLa cells after 24 hrs by [3H]-thymidine incorporati... 26951751

Literature References

PubMed DOI Target Context # Activities
26951751 10.1016/j.bmcl.2016.02.051 HeLa 1
26951751 10.1016/j.bmcl.2016.02.051 NON-PROTEIN TARGET 1
26951751 10.1016/j.bmcl.2016.02.051 No relevant target 1

Data from ChEMBL 36 via Core Engine