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Compound Detail

CHEMBL4874589

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CCc1cc2cnc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4874589
Phase Preclinical
Structure Type MOL
InChI Key KQWMSOMOYSGKJA-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
1.56
ALogP
6
HBA
2
HBD
94.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N6O2
MW 406.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.49

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DLD-1
CHEMBL614285
 IC50 8.7 8.7 2.0 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 8.52 8.52 3.0 3
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 5.77 5.77 1700.0 2
Protein mono-ADP-ribosyltransferase PARP3
CHEMBL5083
 IC50 5.4 5.4 4000.0 1
Protein mono-ADP-ribosyltransferase PARP6
CHEMBL2380187
 IC50 4.47 4.47 34000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 6.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DLD-1 IC50 = 2.0 nM 8.7 Antiproliferative activity against human DLD-1 deficient in BRCA-2 cells measure... 34570508
Poly [ADP-ribose] polymerase 1 IC50 = 3.0 nM 8.52 Inhibition of recombinant full length 6His-tagged PARP1 (unknown origin) incubat... 33859786
Poly [ADP-ribose] polymerase 1 IC50 = 3.0 nM 8.52 Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full lengt... 34570508
Poly [ADP-ribose] polymerase 1 IC50 = 3.0 nM 8.52 Fluorescence Anisotropy Binding Assay: PARP1: Recombinant full length 6HIS tagge... -
Poly [ADP-ribose] polymerase 2 IC50 = 1700.0 nM 5.77 Inhibition of human recombinant N-terminal Avi-6His-TEV tagged PARP2 full length... 34570508
Poly [ADP-ribose] polymerase 2 IC50 = 1700.0 nM 5.77 Fluorescence Anisotropy Binding Assay: PARP2: Recombinant full length PARP2 prot... -
Protein mono-ADP-ribosyltransferase PARP3 IC50 = 4000.0 nM 5.4 Fluorescence Anisotropy Binding Assay: PARP3: Recombinant full length PARP3 prot... -
Protein mono-ADP-ribosyltransferase PARP6 IC50 = 34000.0 nM 4.47 Fluorescence Anisotropy Binding Assay: PARP6: Recombinant full length GST tagged... -

Literature References

PubMed DOI Target Context # Activities
34570508 10.1021/acs.jmedchem.1c01012 ADMET 3
34570508 10.1021/acs.jmedchem.1c01012 No relevant target 2
33859786 10.1021/acsmedchemlett.1c00122 Poly [ADP-ribose] polymerase 1 1
34570508 10.1021/acs.jmedchem.1c01012 Poly [ADP-ribose] polymerase 1 1
34570508 10.1021/acs.jmedchem.1c01012 Poly [ADP-ribose] polymerase 2 1
34570508 10.1021/acs.jmedchem.1c01012 Unchecked 1
34570508 10.1021/acs.jmedchem.1c01012 DLD-1 1
34570508 10.1021/acs.jmedchem.1c01012 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine