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Compound Detail

CHEMBL5176874

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COc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5176874
Phase Preclinical
Structure Type MOL
InChI Key JLVRTMBMCWYGAL-UHFFFAOYSA-N
11
Targets
14
Activities
1
Assay Types
2
PK Parameters
17
Publications
0
Known Names

Molecular Properties

634.7
MW (Da)
4.90
ALogP
6
HBA
3
HBD
136.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H31FN6O5
MW 634.67
Aromatic Rings 5
Heavy Atoms 47
NP-Likeness -1.51

Activity Summary

IC50 14 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 9.6 9.6 0.2 2
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 8.92 8.92 1.2 1
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 8.38 8.38 4.2 2
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 7.87 7.87 13.5 2
Protein mono-ADP-ribosyltransferase TIPARP
CHEMBL2380188
 IC50 7.82 7.82 15.0 1
MDA-MB-468
CHEMBL614335
 IC50 7.05 7.05 90.0 1
Protein mono-ADP-ribosyltransferase PARP10
CHEMBL2429708
 IC50 6.85 6.85 140.0 1
Protein mono-ADP-ribosyltransferase PARP12
CHEMBL2429709
 IC50 6.43 6.43 371.0 1
HCT-116
CHEMBL394
 IC50 6.12 6.12 750.0 1
MDA-MB-231
CHEMBL400
 IC50 6.06 6.06 870.0 1
Protein mono-ADP-ribosyltransferase PARP14
CHEMBL2176777
 IC50 5.86 5.86 1369.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 90.67 mL.min-1.kg-1 Rattus norvegicus
T1/2 1.73 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 0.25 nM 9.6 Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate incub... 35504210
Poly [ADP-ribose] polymerase 1 IC50 = 0.25 nM 9.6 Inhibition of PARP1 (unknown origin) incubated for 1 hr by chemiluminescence ass... 35051747
Poly [ADP-ribose] polymerase 2 IC50 = 1.2 nM 8.92 Inhibition of PAPR-2 (unknown origin) 35504210
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 4.15 nM 8.38 Inhibition of TNKS2 (unknown origin) using biotin-NAD+ as substrate incubated fo... 35504210
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 4.15 nM 8.38 Inhibition of tankyrase 2 (unknown origin) incubated for 1 hr by chemiluminescen... 35051747
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 13.5 nM 7.87 Inhibition of TNKS1 (unknown origin) using biotin-NAD+ as substrate incubated fo... 35504210
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 13.5 nM 7.87 Inhibition of tankyrase 1 (unknown origin) incubated for 1 hr by chemiluminescen... 35051747
Protein mono-ADP-ribosyltransferase TIPARP IC50 = 15.0 nM 7.82 Inhibition of PARP-7 (unknown origin) 35504210
MDA-MB-468 IC50 = 90.0 nM 7.05 Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... 35504210
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 140.0 nM 6.85 Inhibition of PARP-10 (unknown origin) 35504210
Protein mono-ADP-ribosyltransferase PARP12 IC50 = 371.0 nM 6.43 Inhibition of PARP-12 (unknown origin) 35504210
HCT-116 IC50 = 750.0 nM 6.12 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 35504210
MDA-MB-231 IC50 = 870.0 nM 6.06 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 35504210
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 1369.0 nM 5.86 Inhibition of PARP-14 (unknown origin) 35504210

Literature References

PubMed DOI Target Context # Activities
35504210 10.1016/j.ejmech.2022.114417 HCT-116 18
35504210 10.1016/j.ejmech.2022.114417 ADMET 12
35504210 10.1016/j.ejmech.2022.114417 Unchecked 7
35504210 10.1016/j.ejmech.2022.114417 Poly [ADP-ribose] polymerase 1 2
35504210 10.1016/j.ejmech.2022.114417 Poly [ADP-ribose] polymerase tankyrase-1 2
35504210 10.1016/j.ejmech.2022.114417 Poly [ADP-ribose] polymerase tankyrase-2 2
35051747 10.1016/j.ejmech.2022.114109 Poly [ADP-ribose] polymerase tankyrase-2 1
35504210 10.1016/j.ejmech.2022.114417 MDA-MB-231 1
35051747 10.1016/j.ejmech.2022.114109 Poly [ADP-ribose] polymerase tankyrase-1 1
35051747 10.1016/j.ejmech.2022.114109 Poly [ADP-ribose] polymerase 1 1
35504210 10.1016/j.ejmech.2022.114417 Protein mono-ADP-ribosyltransferase PARP14 1
35504210 10.1016/j.ejmech.2022.114417 Protein mono-ADP-ribosyltransferase PARP12 1
35504210 10.1016/j.ejmech.2022.114417 Protein mono-ADP-ribosyltransferase PARP10 1
35504210 10.1016/j.ejmech.2022.114417 Protein mono-ADP-ribosyltransferase TIPARP 1
35504210 10.1016/j.ejmech.2022.114417 Poly [ADP-ribose] polymerase 2 1
35504210 10.1016/j.ejmech.2022.114417 AML12 1
35504210 10.1016/j.ejmech.2022.114417 MDA-MB-468 1

Data from ChEMBL 36 via Core Engine