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Compound Detail

CHEMBL5437176

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Cc1cc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)oc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5437176
Phase Preclinical
Structure Type MOL
InChI Key ZDKNQEQLNUVEGZ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

498.5
MW (Da)
3.78
ALogP
7
HBA
1
HBD
109.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23FN6O3
MW 498.52
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.64

Activity Summary

IC50 3 meas. best 8.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CAPAN-1
CHEMBL614536
 IC50 8.84 8.26 1.4 2
Unchecked
CHEMBL612545
 IC50 7.66 7.66 22.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CAPAN-1 IC50 = 1.44 nM 8.84 Antiproliferative activity against human CAPAN-1 cells assessed as cell prolifer... 37605459
CAPAN-1 IC50 = 21.02 nM 7.68 Antiproliferative activity against human Talazoparib-resistant CAPAN-1 cells ass... 37605459
Unchecked IC50 = 22.14 nM 7.66 Antiproliferative activity against human Olaparib-resistant CAPAN-1 cells assess... 37605459

Literature References

PubMed DOI Target Context # Activities
37605459 10.1021/acs.jmedchem.3c00821 CAPAN-1 2
37605459 10.1021/acs.jmedchem.3c00821 Poly [ADP-ribose] polymerase 1 1
37605459 10.1021/acs.jmedchem.3c00821 Unchecked 1

Data from ChEMBL 36 via Core Engine