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Compound Detail

CHEMBL17987

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O=C(NCCCCNc1c2ccccc2nc2ccccc12)c1ccc(N(CCCl)CCCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17987
Phase Preclinical
Structure Type MOL
InChI Key AFIZVRBJFXIKHE-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

509.5
MW (Da)
6.29
ALogP
4
HBA
2
HBD
57.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30Cl2N4O
MW 509.48
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.82

Activity Summary

IC50 3 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.29 6.29 510.0 1
UV4
CHEMBL612800
 IC50 6.17 6.17 673.0 1
CHO-AA8
CHEMBL614555
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 510.0 nM 6.29 In vitro cytotoxicity against P388 murine leukemia 2319563
UV4 IC50 = 673.0 nM 6.17 In vitro cytotoxicity against transformed chinese hamster fibroblast line UV4. 2319563
CHO-AA8 IC50 = 3700.0 nM 5.43 In vitro cytotoxicity against transformed chinese hamster fibroblast line AA8 2319563

Literature References

PubMed DOI Target Context # Activities
2319563 10.1021/jm00166a015 P388 3
2319563 10.1021/jm00166a015 ADMET 2
2319563 10.1021/jm00166a015 CHO-AA8 1
2319563 10.1021/jm00166a015 UV4 1
2319563 10.1021/jm00166a015 Unchecked 1

Data from ChEMBL 36 via Core Engine