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Compound Detail

CHEMBL123446

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C#CCN(Cc1cc2c(O)nc(C)nc2cc1Br)c1ccc(C(=O)NCc2cccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123446
Phase Preclinical
Structure Type MOL
InChI Key SHNBLWMBWXIKMR-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

516.4
MW (Da)
4.37
ALogP
6
HBA
2
HBD
91.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22BrN5O2
MW 516.40
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.62

Activity Summary

IC50 7 meas. best 9.0
EC50 2 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 9.0 9.0 1.0 1
WIL2
CHEMBL612809
 IC50 8.66 8.605 2.2 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.55 7.38 2.8 2
WIL2
CHEMBL612809
 EC50 8.55 8.55 2.8 2
Thymidylate synthase
CHEMBL1952
 IC50 6.81 6.81 156.0 1
Thymidylate synthase
CHEMBL3160
 IC50 6.81 6.81 156.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 1.0 nM 9.0 Inhibition of N-terminal His-tagged human NAMPT 38244254
WIL2 IC50 = 2.2 nM 8.66 Growth inhibitory activity against human lymphoblastoid W1L2 cell line in presen... 12166942
WIL2 EC50 = 2.8 nM 8.55 Cytotoxicity against human W1L2 cells 21080724
WIL2 EC50 = 2.8 nM 8.55 Cytotoxicity against human W1L2 cells 23679915
WIL2 IC50 = 2.8 nM 8.55 Growth inhibitory activity against human lymphoblastoid W1L2 cell line 12166942
NON-PROTEIN TARGET IC50 = 2.8 nM 8.55 Cytotoxicity against human W1L2 cells assessed as growth inhibition after 72 hrs... 24164086
Thymidylate synthase IC50 = 156.0 nM 6.81 Growth inhibitory activity against mouse lymphoblastoid L1210TS cell line was de... 12166942
Thymidylate synthase IC50 = 156.0 nM 6.81 Inhibition of thymidylate synthase 21080724
NON-PROTEIN TARGET IC50 = 610.0 nM 6.21 Growth inhibitory activity against human lymphoblastoid W1L2:R865 cell line 12166942

Literature References

PubMed DOI Target Context # Activities
12166942 10.1021/jm011081s WIL2 2
12166942 10.1021/jm011081s No relevant target 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
12166942 10.1021/jm011081s NON-PROTEIN TARGET 1
12166942 10.1021/jm011081s Thymidylate synthase 1
21080724 10.1021/jm101145b WIL2 1
21080724 10.1021/jm101145b Thymidylate synthase 1
23679915 10.1021/jm4001049 WIL2 1
24164086 10.1021/jm4009949 NON-PROTEIN TARGET 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.6019/EOS300108 HepG2 1
38244254 10.1016/j.bmc.2024.117595 Nicotinamide phosphoribosyltransferase 1

Data from ChEMBL 36 via Core Engine