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Compound Detail

CHEMBL536523

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Cl.c1ccc2cc(CNCCCCNCCCCN3CCNCC3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL536523
Phase Preclinical
Structure Type MOL
InChI Key NJGJLVCXGYFHAR-UHFFFAOYSA-N
Parent Compound CHEMBL1188488
Active Moiety CHEMBL1188488
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

368.6
MW (Da)
2.98
ALogP
4
HBA
3
HBD
39.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H37ClN4
MW 405.03
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.76

Activity Summary

IC50 3 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 5.54 5.54 2890.0 1
HeLa
CHEMBL399
 IC50 5.43 5.43 3700.0 1
L1210
CHEMBL386
 IC50 4.45 4.45 35770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 2890.0 nM 5.54 Cytotoxicity against mouse B16 cells by MTT assay 17574415
HeLa IC50 = 3700.0 nM 5.43 Cytotoxicity against human HeLa cells by MTT assay 17574415
L1210 IC50 = 35770.0 nM 4.45 Cytotoxicity against mouse L1210 cells by MTT assay 17574415

Literature References

PubMed DOI Target Context # Activities
17574415 10.1016/j.bmcl.2007.06.009 L1210 2
17574415 10.1016/j.bmcl.2007.06.009 B16 2
17574415 10.1016/j.bmcl.2007.06.009 HeLa 1

Data from ChEMBL 36 via Core Engine