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Compound Detail

CHEMBL320579

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O=C(Cn1c2c(c(=O)[nH]c1=O)CSCC2)NCCC(=O)N1CCN(c2ncccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320579
Phase Preclinical
Structure Type MOL
InChI Key MLJKDPXXEYMACF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
-1.03
ALogP
9
HBA
2
HBD
133.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N7O4S
MW 459.53
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.91

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 60.0 nM 7.22 Inhibitory activity against human recombinant PARP-1 12372530

Literature References

PubMed DOI Target Context # Activities
12372530 10.1016/s0960-894x(02)00602-9 Poly [ADP-ribose] polymerase 1 1

Data from ChEMBL 36 via Core Engine