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Compound Detail

CHEMBL3110100

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N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3110100
Phase Preclinical
Structure Type MOL
InChI Key MCMCBDOVNWSRNM-UAPYVXQJSA-N
4
Targets
9
Activities
2
Assay Types
7
PK Parameters
8
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
3.78
ALogP
6
HBA
2
HBD
107.9
PSA (Ų)
0.42
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 C24H24N4O3S
MW 448.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.58

Activity Summary

IC50 8 meas. best 10.01
EC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 10.01 10.005 0.1 2
Unchecked
CHEMBL612545
 IC50 9.52 8.7867 0.3 3
Unchecked
CHEMBL612545
 EC50 8.4 8.4 4.0 1
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 8.12 8.12 7.6 1
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 5.75 5.75 1760.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 63245.55 ng.hr.mL-1 Mus musculus
CL 2.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 24200.0 nM Mus musculus
F 21.0 % Rattus norvegicus
Fu 0.006 - Mus musculus
T1/2 2.8 hr Rattus norvegicus
Tmax 1.5 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 = 0.0973 nM 10.01 Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was ass... -
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 0.1 nM 10.0 Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins 24294969
Unchecked IC50 = 0.3 nM 9.52 Inhibition of TNKS in human DLD1 cells expressing APC mutant assessed as inhibit... 24294969
Unchecked IC50 = 1.9 nM 8.72 Inhibition of TNKS in human SW480 cells assessed as degradation of total pool of... 24294969
Unchecked EC50 = 4.0 nM 8.4 Inhibition of TNKS in human SW480 cells assessed as accumulation of axin-2 into ... 24294969
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 7.6 nM 8.12 Inhibition of TNKS2 (unknown origin) autoparsylation after 60 mins 24294969
Unchecked IC50 = 7.57 nM 8.12 Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was ass... -
Poly [ADP-ribose] polymerase 2 IC50 = 1760.0 nM 5.75 Inhibition of PARP2 (unknown origin) 24294969
Poly [ADP-ribose] polymerase 2 IC50 = 1760.0 nM 5.75 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 2
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 Poly [ADP-ribose] polymerase tankyrase-1 1

Data from ChEMBL 36 via Core Engine