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Compound Detail

CHEMBL5199558

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Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5199558
Phase Preclinical
Structure Type MOL
InChI Key MPXAEYSGFKRDQM-UHFFFAOYSA-N
14
Targets
20
Activities
2
Assay Types
20
PK Parameters
20
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
2.83
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N2O2
MW 282.34
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.57

Activity Summary

IC50 19 meas. best 9.22
EC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 9.22 9.11 0.6 3
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 9.05 8.9833 0.9 3
Unchecked
CHEMBL612545
 EC50 7.8 7.8 16.0 1
Protein mono-ADP-ribosyltransferase PARP11
CHEMBL2380189
 IC50 7.17 7.17 67.0 1
Protein mono-ADP-ribosyltransferase PARP3
CHEMBL5083
 IC50 6.96 6.96 110.0 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 6.85 6.3033 140.0 3
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 6.7 6.7 200.0 1
Protein mono-ADP-ribosyltransferase TIPARP
CHEMBL2380188
 IC50 6.48 6.48 330.0 1
Protein mono-ADP-ribosyltransferase PARP8
CHEMBL3091262
 IC50 5.89 5.89 1300.0 1
Protein mono-ADP-ribosyltransferase PARP6
CHEMBL2380187
 IC50 5.58 5.58 2600.0 1
Protein mono-ADP-ribosyltransferase PARP12
CHEMBL2429709
 IC50 5.58 5.58 2600.0 1
Protein mono-ADP-ribosyltransferase PARP10
CHEMBL2429708
 IC50 5.54 5.54 2900.0 1
Adenosine receptor A3
CHEMBL256
 IC50 5.0 5.0 10000.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 4.72 4.72 19000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.g-1 Homo sapiens
CL 39.0 mL.min-1.g-1 Mus musculus
CL 45.33 mL.min-1.kg-1 Mus musculus
CL 32.17 mL.min-1.kg-1 Rattus norvegicus
CL 42.33 mL.min-1.kg-1 Canis lupus familiaris
CL 40.83 mL.min-1.kg-1 Macaca mulatta
F 77.0 % Mus musculus
F 41.0 % Rattus norvegicus
F 37.0 % Canis lupus familiaris
F 6.7 % Macaca mulatta
Fu 0.16 - Mus musculus
Fu 0.13 - Rattus norvegicus
Fu 0.14 - Canis lupus familiaris
Fu 0.21 - Macaca mulatta
Fu 0.096 - Homo sapiens
T1/2 0.976 hr Mus musculus
T1/2 0.34 hr Rattus norvegicus
T1/2 0.593 hr Canis lupus familiaris
T1/2 1.01 hr Macaca mulatta
T1/2 6.9 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 0.6 nM 9.22 Inhibition of GST-tagged TNKS1 (1023 - 1327 residues) (unknown origin) by ELISA 35306814
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 0.6 nM 9.22 Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assesse... 34255518
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 0.9 nM 9.05 Inhibition of GST-tagged TNKS2 (873 - 1166 residues) (unknown origin) by ELISA 35306814
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 0.9 nM 9.05 Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assesse... 34255518
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 1.3 nM 8.89 Inhibition of TNKS1 (unknown origin) 34255518
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 1.4 nM 8.85 Inhibition of TNKS2 (unknown origin) 34255518
Unchecked EC50 = 16.0 nM 7.8 Modulation of Wnt/beta-catenin signaling pathway in human DLD-1 cells assessed a... 34255518
Protein mono-ADP-ribosyltransferase PARP11 IC50 = 67.0 nM 7.17 Inhibition of N-terminal GST-tagged/C-terminal 6xHis-tagged human recombinant PA... 34255518
Protein mono-ADP-ribosyltransferase PARP3 IC50 = 110.0 nM 6.96 Inhibition of N-terminal GST-fused human recombinant PARP3 (2 to 540 residues) e... 34255518
Poly [ADP-ribose] polymerase 1 IC50 = 140.0 nM 6.85 Inhibition of N-terminal GST-tagged human recombinant PARP1 (2 to 1014 residues)... 34255518
Poly [ADP-ribose] polymerase 2 IC50 = 200.0 nM 6.7 Inhibition of N-terminal GST-tagged human recombinant PARP2 (2 to 583 residues) ... 34255518
Protein mono-ADP-ribosyltransferase TIPARP IC50 = 330.0 nM 6.48 Inhibition of N-terminal FLAG-tagged human recombinant PARP7 (400 to 657 residue... 34255518
Poly [ADP-ribose] polymerase 1 IC50 = 928.0 nM 6.03 Inhibition of PARP1 (unknown origin) by fluorescence based multimode plate reade... 35306814
Poly [ADP-ribose] polymerase 1 IC50 = 928.0 nM 6.03 Inhibition of PARP-1 (unknown origin) using biotinylated NAD and NAD as substrat... 34255518
Protein mono-ADP-ribosyltransferase PARP8 IC50 = 1300.0 nM 5.89 Inhibition of human PARP8 by chemiluminescence assay 34255518
Protein mono-ADP-ribosyltransferase PARP6 IC50 = 2600.0 nM 5.58 Inhibition of N-terminal GST-tagged human recombinant PARP6 (1 to 630 residues) ... 34255518
Protein mono-ADP-ribosyltransferase PARP12 IC50 = 2600.0 nM 5.58 Inhibition of human PARP12 by chemiluminescence assay 34255518
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 2900.0 nM 5.54 Inhibition of human PARP10 by chemiluminescence assay 34255518
Adenosine receptor A3 IC50 = 10000.0 nM 5.0 Inhibition of A3 adenosine receptor (unknown origin) 34255518
Sodium-dependent dopamine transporter IC50 = 19000.0 nM 4.72 Inhibition of dopamine transporter (unknown origin) 34255518

Literature References

PubMed DOI Target Context # Activities
34255518 10.1021/acs.jmedchem.1c00800 ADMET 46
34255518 10.1021/acs.jmedchem.1c00800 No relevant target 5
34255518 10.1021/acs.jmedchem.1c00800 Molecular identity unknown 5
34255518 10.1021/acs.jmedchem.1c00800 Poly [ADP-ribose] polymerase tankyrase-1 4
34255518 10.1021/acs.jmedchem.1c00800 Unchecked 3
34255518 10.1021/acs.jmedchem.1c00800 COLO 320 2
34255518 10.1021/acs.jmedchem.1c00800 HT55 2
34255518 10.1021/acs.jmedchem.1c00800 Protein mono-ADP-ribosyltransferase PARP14 2
34255518 10.1021/acs.jmedchem.1c00800 Poly [ADP-ribose] polymerase tankyrase-2 2
34255518 10.1021/acs.jmedchem.1c00800 Poly [ADP-ribose] polymerase 1 2
34255518 10.1021/acs.jmedchem.1c00800 Poly [ADP-ribose] polymerase 2 1
34255518 10.1021/acs.jmedchem.1c00800 Protein mono-ADP-ribosyltransferase PARP11 1
34255518 10.1021/acs.jmedchem.1c00800 Protein mono-ADP-ribosyltransferase PARP10 1
34255518 10.1021/acs.jmedchem.1c00800 Protein mono-ADP-ribosyltransferase PARP8 1
34255518 10.1021/acs.jmedchem.1c00800 Protein mono-ADP-ribosyltransferase TIPARP 1
34255518 10.1021/acs.jmedchem.1c00800 Protein mono-ADP-ribosyltransferase PARP6 1
34255518 10.1021/acs.jmedchem.1c00800 Protein mono-ADP-ribosyltransferase PARP3 1
35306814 10.1021/acs.jmedchem.1c02139 Poly [ADP-ribose] polymerase tankyrase-1 1
35306814 10.1021/acs.jmedchem.1c02139 Poly [ADP-ribose] polymerase 2 1
35306814 10.1021/acs.jmedchem.1c02139 Poly [ADP-ribose] polymerase 1 1

Data from ChEMBL 36 via Core Engine