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Compound Detail

CHEMBL110178

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O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2ccncc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110178
Phase Preclinical
Structure Type MOL
InChI Key NWZYPTBYXYPQFQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
-0.42
ALogP
8
HBA
2
HBD
120.4
PSA (Ų)
0.60
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 C21H26N6O4S
MW 458.54
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.80

Activity Summary

IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 40.0 nM 7.4 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 2
12372530 10.1016/s0960-894x(02)00602-9 No relevant target 1

Data from ChEMBL 36 via Core Engine