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Compound Detail

CHEMBL495950

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CC1(c2nc3c(C(N)=O)cc(C(F)(F)F)cc3[nH]2)CCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495950
Phase Preclinical
Structure Type MOL
InChI Key ZSMHEAVFVSTGHJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
2.28
ALogP
3
HBA
3
HBD
83.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15F3N4O
MW 312.29
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.46

Activity Summary

Ki 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 Ki 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 Ki = 3300.0 nM 5.48 Inhibition of human recombinant PARP1 19143569

Literature References

PubMed DOI Target Context # Activities
19143569 10.1021/jm801171j Poly [ADP-ribose] polymerase 1 2

Data from ChEMBL 36 via Core Engine