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Compound Detail

CHEMBL1688212

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O=C1NCCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1688212
Phase Preclinical
Structure Type MOL
InChI Key YWPMKTWUFVOFPL-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

147.2
MW (Da)
0.97
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.58
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 C9H9NO
MW 147.18
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness 0.26

Activity Summary

IC50 9 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein mono-ADP-ribosyltransferase PARP11
CHEMBL2380189
 IC50 5.1 5.1 7943.3 2
Protein mono-ADP-ribosyltransferase PARP10
CHEMBL2429708
 IC50 4.52 4.2733 30000.0 3
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 4.0 4.0 100000.0 1
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
 IC50 3.77 3.77 169000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein mono-ADP-ribosyltransferase PARP11 IC50 = 8000.0 nM 5.1 Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia ... 30655950
Protein mono-ADP-ribosyltransferase PARP11 IC50 = 7943.28 nM 5.1 Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia ... 30655950
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 30000.0 nM 4.52 Inhibition of PARP-10 (unknown origin) mediated ADP-ribosylation of SRPK2 by flu... 26231158
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 70794.58 nM 4.15 Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation ... 30655950
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 70300.0 nM 4.15 Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation ... 30655950
Poly [ADP-ribose] polymerase 1 IC50 = 100000.0 nM 4.0 Inhibition of PARP1 (unknown origin) by fluorescence analysis 26231158
3-phosphoinositide-dependent protein kinase 1 IC50 = 169000.0 nM 3.77 Inhibition of His-tagged-truncated human PDK1 preincubated with substrate biotin... 24900229

Literature References

PubMed DOI Target Context # Activities
26231158 10.1016/j.bmcl.2015.07.033 Protein mono-ADP-ribosyltransferase PARP10 4
30655950 10.1021/acsmedchemlett.8b00429 Protein mono-ADP-ribosyltransferase PARP11 2
30655950 10.1021/acsmedchemlett.8b00429 Protein mono-ADP-ribosyltransferase PARP10 2
24900229 10.1021/ml100136n 3-phosphoinositide-dependent protein kinase 1 1
26231158 10.1016/j.bmcl.2015.07.033 Poly [ADP-ribose] polymerase 1 1
28574260 10.1021/acs.jnatprod.7b00123 Pseudomonas aeruginosa 1
28574260 10.1021/acs.jnatprod.7b00123 Escherichia coli 1
28574260 10.1021/acs.jnatprod.7b00123 Staphylococcus aureus 1
30655950 10.1021/acsmedchemlett.8b00429 Unchecked 1
36288465 10.1021/acs.jmedchem.2c01166 Nicotinamide N-methyltransferase 1

Data from ChEMBL 36 via Core Engine