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Compound Detail

CHEMBL192026

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COc1ccc2[nH]c(C(=O)Nc3cc(N)c4ccccc4c3CCCl)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192026
Phase Preclinical
Structure Type MOL
InChI Key HBYWDESRMFTSDA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

393.9
MW (Da)
4.95
ALogP
3
HBA
3
HBD
80.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20ClN3O2
MW 393.87
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.64

Activity Summary

IC50 2 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.58 6.58 260.0 1
L1210
CHEMBL386
 IC50 6.41 6.41 390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 260.0 nM 6.58 The concentration required for inhibiting the growth of the murine B16-F0 melano... 15916443
L1210 IC50 = 390.0 nM 6.41 The concentration required for inhibiting the growth of the murine L1210 leukemi... 15916443

Literature References

PubMed DOI Target Context # Activities
15916443 10.1021/jm050179u L1210 1
15916443 10.1021/jm050179u Unchecked 1

Data from ChEMBL 36 via Core Engine