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Compound Detail

CHEMBL3110117

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O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3110117
Phase Preclinical
Structure Type MOL
InChI Key IOMJPRIMVDNEHH-IYARVYRRSA-N
4
Targets
9
Activities
2
Assay Types
8
PK Parameters
9
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
4.30
ALogP
7
HBA
2
HBD
113.8
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N5O3S
MW 475.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.78

Activity Summary

IC50 8 meas. best 10.0
EC50 1 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 10.0 9.98 0.1 2
Unchecked
CHEMBL612545
 IC50 9.22 8.67 0.6 3
Unchecked
CHEMBL612545
 EC50 8.41 8.41 3.9 1
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 8.39 8.39 4.1 1
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 5.61 5.61 2450.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 23540.72 ng.hr.mL-1 Mus musculus
CL 13.83 mL.min-1.kg-1 Rattus norvegicus
CL 57.0 mL.min-1.g-1 Rattus norvegicus
Cmax 18700.0 nM Mus musculus
F 13.0 % Rattus norvegicus
Fu 0.017 - Mus musculus
T1/2 1.8 hr Rattus norvegicus
Tmax 0.58 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 0.1 nM 10.0 Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins 24294969
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 0.109 nM 9.96 Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was ass... -
Unchecked IC50 = 0.6 nM 9.22 Inhibition of TNKS in human DLD1 cells expressing APC mutant assessed as inhibit... 24294969
Unchecked EC50 = 3.9 nM 8.41 Inhibition of TNKS in human SW480 cells assessed as accumulation of axin-2 into ... 24294969
Unchecked IC50 = 4.0 nM 8.4 Inhibition of TNKS in human SW480 cells assessed as degradation of total pool of... 24294969
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 4.1 nM 8.39 Inhibition of TNKS2 (unknown origin) autoparsylation after 60 mins 24294969
Unchecked IC50 = 4.1 nM 8.39 Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was ass... -
Poly [ADP-ribose] polymerase 2 IC50 = 2450.0 nM 5.61 Inhibition of PARP2 (unknown origin) 24294969
Poly [ADP-ribose] polymerase 2 IC50 = 2450.0 nM 5.61 Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen ... -

Literature References

PubMed DOI Target Context # Activities
24294969 10.1021/jm401317z Mus musculus 9
24294969 10.1021/jm401317z Unchecked 4
24294969 10.1021/jm401317z Rattus norvegicus 4
24294969 10.1021/jm401317z ADMET 3
24294969 10.1021/jm401317z Plasma 2
24294969 10.1021/jm401317z Poly [ADP-ribose] polymerase 2 1
24294969 10.1021/jm401317z Poly [ADP-ribose] polymerase tankyrase-2 1
24294969 10.1021/jm401317z Liver microsome 1
24294969 10.1021/jm401317z Poly [ADP-ribose] polymerase tankyrase-1 1

Data from ChEMBL 36 via Core Engine