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Compound Detail

CHEMBL21319

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NC(=O)c1cc2c(cc1N)NCCN2CCCl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL21319
Phase Preclinical
Structure Type MOL
InChI Key JIVOPHQURSTZRK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

254.7
MW (Da)
0.84
ALogP
4
HBA
3
HBD
84.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H15ClN4O
MW 254.72
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.77

Activity Summary

IC50 2 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UV4
CHEMBL612800
 IC50 6.06 6.06 870.0 1
CHO-AA8
CHEMBL614555
 IC50 5.16 5.16 6900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
UV4 IC50 = 870.0 nM 6.06 Cytotoxicity in a growth inhibition assay against aerobic cultures of UV4 cells ... 7707325
CHO-AA8 IC50 = 6900.0 nM 5.16 Cytotoxicity in a growth inhibition assay against aerobic cultures of AA8 cells ... 7707325

Literature References

PubMed DOI Target Context # Activities
7707325 10.1021/jm00007a019 CHO-AA8 1
7707325 10.1021/jm00007a019 UV4 1
7707325 10.1021/jm00007a019 Unchecked 1

Data from ChEMBL 36 via Core Engine