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Compound Detail

CHEMBL338790

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Nc1ccc2c3c(cccc13)C(=O)NC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338790
Phase Preclinical
Structure Type MOL
InChI Key SSMIFVHARFVINF-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

212.2
MW (Da)
1.31
ALogP
3
HBA
2
HBD
72.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H8N2O2
MW 212.21
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.16

Activity Summary

IC50 9 meas. best 7.58
Ki 1 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 7.58 7.0267 26.0 3
A549
CHEMBL392
 IC50 6.75 6.75 180.0 1
Unchecked
CHEMBL612545
 IC50 6.16 5.6767 700.0 3
Plasmodium falciparum
CHEMBL364
 IC50 5.1 5.1 7943.3 1
CDGSH iron-sulfur domain-containing protein 1
CHEMBL1795168
 Ki 4.95 4.95 11282.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 26.0 nM 7.58 Inhibitory activity against human PARP1 expressed in PC12 cells 16290935
Poly [ADP-ribose] polymerase 1 IC50 = 180.0 nM 6.75 The compound was tested for poly(ADP-ribose)-polymerase (PARP) inhibition 11689065
A549 IC50 = 180.0 nM 6.75 In vitro cytotoxicity against human lung carcinoma A549 cells 15481984
Poly [ADP-ribose] polymerase 1 IC50 = 180.0 nM 6.75 Inhibition of PARP1 (unknown origin) 38991154
Unchecked IC50 = 700.0 nM 6.16 Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate preincubated ... 23591260
Unchecked IC50 = 2590.0 nM 5.59 Inhibition of PARP in chinese hamster VC8 cells harboring BRCA2 mutant 28003142
Unchecked IC50 = 5200.0 nM 5.28 Inhibition of TEM-1 (unknown origin) using nitrocefin as substrate preincubated ... 23591260
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
CDGSH iron-sulfur domain-containing protein 1 Ki = 11282.0 nM 4.95 Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged M... 27687671

Literature References

PubMed DOI Target Context # Activities
18977144 10.1016/j.bmc.2008.09.074 Poly [ADP-ribose] polymerase 1 4
23591260 10.1016/j.bmc.2013.03.031 Unchecked 4
27687671 10.1016/j.bmcl.2016.09.009 CDGSH iron-sulfur domain-containing protein 1 2
28003142 10.1016/j.bmcl.2016.09.054 Unchecked 2
11689065 10.1021/jm010116l Poly [ADP-ribose] polymerase 1 1
15481984 10.1021/jm030513r A549 1
16290935 10.1016/j.bmcl.2005.10.099 Poly [ADP-ribose] polymerase 1 1
19734910 10.1038/nchembio.215 Plasmodium falciparum 1
17417631 10.1038/nchembio873 Unchecked 1
38991154 10.1021/acs.jmedchem.4c00721 Poly [ADP-ribose] polymerase 1 1

Data from ChEMBL 36 via Core Engine