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Compound Detail

CHEMBL92122

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Br.Br.Br.Br.C#CCNCCCNCCCNCCCNCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL92122
Phase Preclinical
Structure Type MOL
InChI Key ZLZGFIVCJIAFTR-UHFFFAOYSA-N
Parent Compound CHEMBL86940
Active Moiety CHEMBL86940
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

254.4
MW (Da)
0.17
ALogP
4
HBA
4
HBD
48.1
PSA (Ų)
0.26
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H34Br4N4
MW 578.07
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness -0.36

Activity Summary

IC50 2 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H157
CHEMBL614783
 IC50 6.16 6.16 700.0 1
NCH82
CHEMBL614191
 IC50 5.28 5.28 5200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H157 IC50 = 700.0 nM 6.16 Compound was evaluated for inhibitory activity against H157 non-small cell lung ... -
NCH82 IC50 = 5200.0 nM 5.28 Compound was evaluated for inhibitory activity against H82 small cell lung carci... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(96)00510-0 Trypanosoma brucei 4
8411017 10.1021/jm00072a020 LCLC 1
8411017 10.1021/jm00072a020 SCLC 1
- 10.1016/S0960-894X(96)00510-0 NCI-H157 1
- 10.1016/S0960-894X(96)00510-0 NCH82 1

Data from ChEMBL 36 via Core Engine