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Compound Detail

CHEMBL8670

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O=C(NCCCCN(CCCCNC(=O)C1CSC(c2ccccc2O)=N1)Cc1ccccc1)C1CSC(c2ccccc2O)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL8670
Phase Preclinical
Structure Type MOL
InChI Key XBGWJBIFAWXHPH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

659.9
MW (Da)
4.82
ALogP
9
HBA
4
HBD
126.6
PSA (Ų)
0.16
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H41N5O4S2
MW 659.88
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -0.21

Activity Summary

IC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.0 6.0 1000.0 1
L1210
CHEMBL386
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 1000.0 nM 6.0 Antiproliferative activity of compound expressed as concentration that inhibits ... 2709372
L1210 IC50 = 3000.0 nM 5.52 Antiproliferative activity of compound expressed as concentration that inhibits ... 2709372

Literature References

PubMed DOI Target Context # Activities
2709372 10.1021/jm00125a018 L1210 15
2709372 10.1021/jm00125a018 P388 2
2709372 10.1021/jm00125a018 No relevant target 2

Data from ChEMBL 36 via Core Engine