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Compound Detail

CHEMBL5402698

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O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(Br)o2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5402698
Phase Preclinical
Structure Type MOL
InChI Key STSCRAGBCYODMY-UHFFFAOYSA-N
20
Targets
30
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

549.4
MW (Da)
3.92
ALogP
7
HBA
1
HBD
109.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18BrFN6O3
MW 549.36
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.91

Activity Summary

IC50 29 meas. best 10.7
EC50 1 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.7 9.1814 0.0 7
CAPAN-1
CHEMBL614536
 IC50 10.0 9.475 0.1 2
MDA-MB-436
CHEMBL4296465
 IC50 9.28 9.28 0.5 1
Protein mono-ADP-ribosyltransferase PARP4
CHEMBL6142
 IC50 9.0 9.0 1.0 1
Protein mono-ADP-ribosyltransferase PARP3
CHEMBL5083
 IC50 8.96 8.96 1.1 1
U-251
CHEMBL615022
 IC50 8.71 8.71 2.0 1
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 8.42 8.42 3.8 1
HCC1937
CHEMBL1075458
 IC50 8.34 8.34 4.5 1
Unchecked
CHEMBL612545
 EC50 8.26 8.26 5.5 1
Protein mono-ADP-ribosyltransferase TIPARP
CHEMBL2380188
 IC50 8.14 8.14 7.3 2
Protein mono-ADP-ribosyltransferase PARP6
CHEMBL2380187
 IC50 8.02 8.02 9.5 1
Protein mono-ADP-ribosyltransferase PARP10
CHEMBL2429708
 IC50 7.97 7.97 10.8 1
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 7.91 7.91 12.4 1
Protein mono-ADP-ribosyltransferase PARP12
CHEMBL2429709
 IC50 7.85 7.85 14.1 1
V79
CHEMBL614074
 IC50 7.53 7.53 29.3 1
HCT-15
CHEMBL612263
 IC50 7.35 7.35 44.2 1
WI-38
CHEMBL614391
 IC50 6.28 6.28 530.0 1
IMR-90
CHEMBL612577
 IC50 5.91 5.91 1240.0 1
Protein mono-ADP-ribosyltransferase PARP11
CHEMBL2380189
 IC50 5.66 5.66 2166.0 1
Protein mono-ADP-ribosyltransferase PARP14
CHEMBL2176777
 IC50 4.45 4.45 35914.0 1
Protein mono-ADP-ribosyltransferase PARP15
CHEMBL2176778
 IC50 4.29 4.29 51623.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 24.5 mL.min-1.kg-1 Rattus norvegicus
T1/2 3.25 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.02 nM 10.7 Antiproliferative activity against HR-deficient human UWB1289 cells harboring BR... 37605459
CAPAN-1 IC50 = 0.1 nM 10.0 Antiproliferative activity against human CAPAN-1 cells assessed as cell prolifer... 37605459
Unchecked IC50 = 0.34 nM 9.47 Antiproliferative activity against human UWB1289 cells harboring wild type BRCA1... 37605459
MDA-MB-436 IC50 = 0.52 nM 9.28 Antiproliferative activity against HR-deficient human MDA-MB-436 cells harboring... 37605459
Unchecked IC50 = 0.89 nM 9.05 Antiproliferative activity against human Olaparib-resistant CAPAN-1 cells assess... 37605459
Protein mono-ADP-ribosyltransferase PARP4 IC50 = 1.0 nM 9.0 Inhibition of PARP4 (unknown origin) using biotinylated NAD+ as substrate by lum... 37605459
Protein mono-ADP-ribosyltransferase PARP3 IC50 = 1.1 nM 8.96 Inhibition of PARP3 (unknown origin) using biotinylated NAD+ as substrate by lum... 37605459
CAPAN-1 IC50 = 1.13 nM 8.95 Antiproliferative activity against human Talazoparib-resistant CAPAN-1 cells ass... 37605459
Unchecked IC50 = 1.19 nM 8.92 Antiproliferative activity against Chinese hamster V-C8 cells harboring BRCA2 mu... 37605459
Unchecked IC50 = 1.97 nM 8.71 Antiproliferative activity against human Olaparib-resistant U-251 cells assessed... 37605459
Unchecked IC50 = 1.97 nM 8.71 Antiproliferative activity against human Olaparib-resistant MDA-MB-436 cells ass... 37605459
Unchecked IC50 = 1.97 nM 8.71 Antiproliferative activity against human Talazoparib-resistant MDA-MB-436 cells ... 37605459
U-251 IC50 = 1.97 nM 8.71 Antiproliferative activity against human Talazoparib-resistant U-251 cells asses... 37605459
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 3.8 nM 8.42 Inhibition of PARP5A (unknown origin) using biotinylated NAD+ as substrate by lu... 37605459
HCC1937 IC50 = 4.54 nM 8.34 Antiproliferative activity against HR-deficient human HCC1937 cells harboring BR... 37605459
Unchecked EC50 = 5.55 nM 8.26 Stabilization of human His-tagged PARP1-DNA complex assessed as increase in fluo... 37605459
Protein mono-ADP-ribosyltransferase TIPARP IC50 = 7.3 nM 8.14 Inhibition of PARP7 (unknown origin) using biotinylated NAD+ as substrate by lum... 37605459
Protein mono-ADP-ribosyltransferase TIPARP IC50 = 7.3 nM 8.14 Inhibition of PARP7 (unknown origin) 37843892
Protein mono-ADP-ribosyltransferase PARP6 IC50 = 9.5 nM 8.02 Inhibition of PARP6 (unknown origin) using biotinylated NAD+ as substrate by lum... 37605459
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 10.8 nM 7.97 Inhibition of PARP10 (unknown origin) using biotinylated NAD+ as substrate by lu... 37605459

Literature References

PubMed DOI Target Context # Activities
37605459 10.1021/acs.jmedchem.3c00821 Unchecked 28
37605459 10.1021/acs.jmedchem.3c00821 CAPAN-1 17
37605459 10.1021/acs.jmedchem.3c00821 ADMET 3
37605459 10.1021/acs.jmedchem.3c00821 U2OS 2
37605459 10.1021/acs.jmedchem.3c00821 Protein mono-ADP-ribosyltransferase PARP11 1
37605459 10.1021/acs.jmedchem.3c00821 Poly [ADP-ribose] polymerase 1 1
37843892 10.1021/acs.jmedchem.3c01152 Protein mono-ADP-ribosyltransferase TIPARP 1
37605459 10.1021/acs.jmedchem.3c00821 MDA-MB-436 1
37605459 10.1021/acs.jmedchem.3c00821 HCT-15 1
37605459 10.1021/acs.jmedchem.3c00821 HCC1937 1
37605459 10.1021/acs.jmedchem.3c00821 Protein mono-ADP-ribosyltransferase PARP15 1
37605459 10.1021/acs.jmedchem.3c00821 Protein mono-ADP-ribosyltransferase PARP14 1
37605459 10.1021/acs.jmedchem.3c00821 Protein mono-ADP-ribosyltransferase PARP12 1
37605459 10.1021/acs.jmedchem.3c00821 Poly [ADP-ribose] polymerase 2 1
37605459 10.1021/acs.jmedchem.3c00821 Protein mono-ADP-ribosyltransferase PARP10 1
37605459 10.1021/acs.jmedchem.3c00821 Protein mono-ADP-ribosyltransferase TIPARP 1
37605459 10.1021/acs.jmedchem.3c00821 Protein mono-ADP-ribosyltransferase PARP6 1
37605459 10.1021/acs.jmedchem.3c00821 Poly [ADP-ribose] polymerase tankyrase-2 1
37605459 10.1021/acs.jmedchem.3c00821 Poly [ADP-ribose] polymerase tankyrase-1 1
37605459 10.1021/acs.jmedchem.3c00821 Protein mono-ADP-ribosyltransferase PARP4 1

Data from ChEMBL 36 via Core Engine