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Compound Detail

CHEMBL172054

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CC(=O)N(CCCCNC(=O)C1CSC(c2ccccc2O)=N1)CCCCNC(=O)C1CSC(c2ccccc2O)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL172054
Phase Preclinical
Structure Type MOL
InChI Key LLLVWPRMQMUHDD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

611.8
MW (Da)
3.16
ALogP
9
HBA
4
HBD
143.7
PSA (Ų)
0.24
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H37N5O5S2
MW 611.79
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -0.03

Activity Summary

IC50 2 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 4.92 4.92 12000.0 1
L1210
CHEMBL386
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 12000.0 nM 4.92 Antiproliferative activity of compound expressed as concentration that inhibits ... 2709372
L1210 IC50 = 21000.0 nM 4.68 Antiproliferative activity of compound expressed as concentration that inhibits ... 2709372

Literature References

PubMed DOI Target Context # Activities
2709372 10.1021/jm00125a018 L1210 9
2709372 10.1021/jm00125a018 P388 2
2709372 10.1021/jm00125a018 No relevant target 2

Data from ChEMBL 36 via Core Engine