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Compound Detail

CHEMBL3907010

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CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(F)(F)F)n21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3907010
Phase Preclinical
Structure Type MOL
InChI Key QNQFPYADHVFRKQ-UHFFFAOYSA-N
8
Targets
19
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

486.4
MW (Da)
3.48
ALogP
6
HBA
1
HBD
96.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18F4N6O2
MW 486.43
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.61

Activity Summary

IC50 19 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 9.7 8.7522 0.2 9
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 9.66 9.66 0.2 2
MDA-MB-436
CHEMBL4296465
 IC50 8.89 8.89 1.3 1
Olaparib-resistant CAPAN-1
CHEMBL6066794
 IC50 7.7 7.7 20.0 1
Unchecked
CHEMBL612545
 IC50 7.7 7.7 20.0 2
Protein mono-ADP-ribosyltransferase PARP3
CHEMBL5083
 IC50 7.17 7.17 66.9 1
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 6.43 6.31 372.0 2
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 6.03 6.03 930.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.79 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 0.2 nM 9.7 Inhibition of PARP1 (unknown origin) by ELISA 38516606
Poly [ADP-ribose] polymerase 2 IC50 = 0.22 nM 9.66 Enzyme Assay: In order to test the selectivity of substituents on piperazinotria... -
Poly [ADP-ribose] polymerase 2 IC50 = 0.22 nM 9.66 Inhibition of recombinant human PARP2 using histone as substrate after 1 hr in p... 30684797
Poly [ADP-ribose] polymerase 1 IC50 = 0.74 nM 9.13 Enzyme Assay: In order to test the selectivity of substituents on piperazinotria... -
Poly [ADP-ribose] polymerase 1 IC50 = 0.74 nM 9.13 Inhibition of PARP1 (unknown origin) by NAD+ based assay 30684797
Poly [ADP-ribose] polymerase 1 IC50 = 0.74 nM 9.13 Inhibition of PARP1 (unknown origin) 32717529
MDA-MB-436 IC50 = 1.3 nM 8.89 Antiproliferative activity against human MDA-MB-436 BRCA1-/- cells assessed as i... 37567056
Poly [ADP-ribose] polymerase 1 IC50 = 1.75 nM 8.76 Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in p... 30684797
Poly [ADP-ribose] polymerase 1 IC50 = 1.75 nM 8.76 Inhibition of PARP1 (unknown origin) 37567056
Poly [ADP-ribose] polymerase 1 IC50 = 4.0 nM 8.4 Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis 37567056
Poly [ADP-ribose] polymerase 1 IC50 = 10.0 nM 8.0 ELISA Assay: The HTb-PARP1 positive clones were obtained using the full-length P... -
Poly [ADP-ribose] polymerase 1 IC50 = 17.33 nM 7.76 Cellular Assay: Based on the preliminary PARP1 inhibition evaluation of compound... -
Olaparib-resistant CAPAN-1 IC50 = 20.0 nM 7.7 Antiproliferative activity against human Olaparib-resistant CAPAN-1 cells assess... 37567056
Unchecked IC50 = 20.0 nM 7.7 Antiproliferative activity against human Talazoparib-resistant CAPAN-1 cells ass... 37567056
Unchecked IC50 = 20.0 nM 7.7 Antiproliferative activity against human Simmiparib-resistant CAPAN-1 cells asse... 37567056
Protein mono-ADP-ribosyltransferase PARP3 IC50 = 66.9 nM 7.17 Enzyme Assay: In order to test the selectivity of substituents on piperazinotria... -
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 372.0 nM 6.43 Enzyme Assay: In order to test the selectivity of substituents on piperazinotria... -
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 650.0 nM 6.19 Enzyme Assay: In order to test the selectivity of substituents on piperazinotria... -
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 930.0 nM 6.03 Enzyme Assay: In order to test the selectivity of substituents on piperazinotria... -

Literature References

PubMed DOI Target Context # Activities
37567056 10.1016/j.ejmech.2023.115709 Unchecked 3
30684797 10.1016/j.ejmech.2019.01.024 Poly [ADP-ribose] polymerase 1 2
32717529 10.1016/j.ejmech.2020.112570 Poly [ADP-ribose] polymerase 1 2
37567056 10.1016/j.ejmech.2023.115709 Poly [ADP-ribose] polymerase 1 2
30684797 10.1016/j.ejmech.2019.01.024 ADMET 1
30684797 10.1016/j.ejmech.2019.01.024 Poly [ADP-ribose] polymerase 2 1
38516606 10.1039/d3md00751k Poly [ADP-ribose] polymerase 1 1
37567056 10.1016/j.ejmech.2023.115709 MDA-MB-436 1
37567056 10.1016/j.ejmech.2023.115709 Olaparib-resistant CAPAN-1 1

Data from ChEMBL 36 via Core Engine